1-tert-butyl-4-(2-isocyanoethyl)piperazine;1-tert-butyl-N-(2-isocyano-2-methylpropyl)-N-methylpiperidin-4-amine;1-tert-butyl-4-(3-isocyanopyrrolidin-1-yl)piperidine;4-(1-tert-butyl-4-methylpiperidin-4-yl)morpholine;2-[(1-tert-butylpiperidin-4-yl)amino]-N,N-dimethylacetamide;4-(1-tert-butylpiperidin-4-yl)piperazin-2-one;(1-tert-butylpiperidin-4-yl)-piperazin-1-ylmethanone;1-(dimethylamino)-4,4-dimethylpentan-2-ol;(3R)-N-(3,3-dimethylbutyl)oxolan-3-amine;4,4-dimethyl-1-morpholin-4-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol

C136H272N24O9 — CID 158377896

IUPAC1-tert-butyl-4-(2-isocyanoethyl)piperazine;1-tert-butyl-N-(2-isocyano-2-methylpropyl)-N-methylpiperidin-4-amine;1-tert-butyl-4-(3-isocyanopyrrolidin-1-yl)piperidine;4-(1-tert-butyl-4-methylpiperidin-4-yl)morpholine;2-[(1-tert-butylpiperidin-4-yl)amino]-N,N-dimethylacetamide;4-(1-tert-butylpiperidin-4-yl)piperazin-2-one;(1-tert-butylpiperidin-4-yl)-piperazin-1-ylmethanone;1-(dimethylamino)-4,4-dimethylpentan-2-ol;(3R)-N-(3,3-dimethylbutyl)oxolan-3-amine;4,4-dimethyl-1-morpholin-4-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol
SMILESCC(C)(C)CC(O)CN1CCCCC1.CC(C)(C)CC(O)CN1CCOCC1.CC(C)(C)CCN[C@@H]1CCOC1.CC(C)(C)N1CCC(C(=O)N2CCNCC2)CC1.CC(C)(C)N1CCC(C)(N2CCOCC2)CC1.CC(C)(C)N1CCC(N2CCNC(=O)C2)CC1.CN(C)C(=O)CNC1CCN(C(C)(C)C)CC1.CN(C)CC(O)CC(C)(C)C.[C-]#[N+]C(C)(C)CN(C)C1CCN(C(C)(C)C)CC1.[C-]#[N+]C1CCN(C2CCN(C(C)(C)C)CC2)C1.[C-]#[N+]CCN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C15H29N3.C14H27N3O.C14H25N3.C14H28N2O.C13H25N3O.C13H27N3O.C12H25NO.C11H21N3.C11H23NO2.C10H21NO.C9H21NO/c1-14(2,3)18-10-8-13(9-11-18)17(7)12-15(4,5)16-6;1-14(2,3)17-8-4-12(5-9-17)13(18)16-10-6-15-7-11-16;1-14(2,3)17-9-6-13(7-10-17)16-8-5-12(11-16)15-4;1-13(2,3)15-7-5-14(4,6-8-15)16-9-11-17-12-10-16;1-13(2,3)16-7-4-11(5-8-16)15-9-6-14-12(17)10-15;1-13(2,3)16-8-6-11(7-9-16)14-10-12(17)15(4)5;1-12(2,3)9-11(14)10-13-7-5-4-6-8-13;1-11(2,3)14-9-7-13(8-10-14)6-5-12-4;1-11(2,3)8-10(13)9-12-4-6-14-7-5-12;1-10(2,3)5-6-11-9-4-7-12-8-9;1-9(2,3)6-8(11)7-10(4)5/h13H,8-12H2,1-5,7H3;12,15H,4-11H2,1-3H3;12-13H,5-11H2,1-3H3;5-12H2,1-4H3;11H,4-10H2,1-3H3,(H,14,17);11,14H,6-10H2,1-5H3;11,14H,4-10H2,1-3H3;5-10H2,1-3H3;10,13H,4-9H2,1-3H3;9,11H,4-8H2,1-3H3;8,11H,6-7H2,1-5H3/t;;;;;;;;;9-;/m.........1./s1
InChIKeyGVKRQPFKYKCPNP-LCLVMINISA-N
MW2387.83 g/mol
LogP17.48
Rot. Bonds24

About 1-tert-butyl-4-(2-isocyanoethyl)piperazine;1-tert-butyl-N-(2-isocyano-2-methylpropyl)-N-methylpiperidin-4-amine;1-tert-butyl-4-(3-isocyanopyrrolidin-1-yl)piperidine;4-(1-tert-butyl-4-methylpiperidin-4-yl)morpholine;2-[(1-tert-butylpiperidin-4-yl)amino]-N,N-dimethylacetamide;4-(1-tert-butylpiperidin-4-yl)piperazin-2-one;(1-tert-butylpiperidin-4-yl)-piperazin-1-ylmethanone;1-(dimethylamino)-4,4-dimethylpentan-2-ol;(3R)-N-(3,3-dimethylbutyl)oxolan-3-amine;4,4-dimethyl-1-morpholin-4-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol

1-tert-butyl-4-(2-isocyanoethyl)piperazine;1-tert-butyl-N-(2-isocyano-2-methylpropyl)-N-methylpiperidin-4-amine;1-tert-butyl-4-(3-isocyanopyrrolidin-1-yl)piperidine;4-(1-tert-butyl-4-methylpiperidin-4-yl)morpholine;2-[(1-tert-butylpiperidin-4-yl)amino]-N,N-dimethylacetamide;4-(1-tert-butylpiperidin-4-yl)piperazin-2-one;(1-tert-butylpiperidin-4-yl)-piperazin-1-ylmethanone;1-(dimethylamino)-4,4-dimethylpentan-2-ol;(3R)-N-(3,3-dimethylbutyl)oxolan-3-amine;4,4-dimethyl-1-morpholin-4-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol (PubChem CID 158377896) has the molecular formula C136H272N24O9 and a molecular weight of 2387.83 g/mol. Its IUPAC name is 1-tert-butyl-4-(2-isocyanoethyl)piperazine;1-tert-butyl-N-(2-isocyano-2-methylpropyl)-N-methylpiperidin-4-amine;1-tert-butyl-4-(3-isocyanopyrrolidin-1-yl)piperidine;4-(1-tert-butyl-4-methylpiperidin-4-yl)morpholine;2-[(1-tert-butylpiperidin-4-yl)amino]-N,N-dimethylacetamide;4-(1-tert-butylpiperidin-4-yl)piperazin-2-one;(1-tert-butylpiperidin-4-yl)-piperazin-1-ylmethanone;1-(dimethylamino)-4,4-dimethylpentan-2-ol;(3R)-N-(3,3-dimethylbutyl)oxolan-3-amine;4,4-dimethyl-1-morpholin-4-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol.

Molecular Properties

Compound Name1-tert-butyl-4-(2-isocyanoethyl)piperazine;1-tert-butyl-N-(2-isocyano-2-methylpropyl)-N-methylpiperidin-4-amine;1-tert-butyl-4-(3-isocyanopyrrolidin-1-yl)piperidine;4-(1-tert-butyl-4-methylpiperidin-4-yl)morpholine;2-[(1-tert-butylpiperidin-4-yl)amino]-N,N-dimethylacetamide;4-(1-tert-butylpiperidin-4-yl)piperazin-2-one;(1-tert-butylpiperidin-4-yl)-piperazin-1-ylmethanone;1-(dimethylamino)-4,4-dimethylpentan-2-ol;(3R)-N-(3,3-dimethylbutyl)oxolan-3-amine;4,4-dimethyl-1-morpholin-4-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol
PubChem CID158377896
Molecular FormulaC136H272N24O9
Molecular Weight2387.83 g/mol
Exact Mass2386.16
IUPAC Name1-tert-butyl-4-(2-isocyanoethyl)piperazine;1-tert-butyl-N-(2-isocyano-2-methylpropyl)-N-methylpiperidin-4-amine;1-tert-butyl-4-(3-isocyanopyrrolidin-1-yl)piperidine;4-(1-tert-butyl-4-methylpiperidin-4-yl)morpholine;2-[(1-tert-butylpiperidin-4-yl)amino]-N,N-dimethylacetamide;4-(1-tert-butylpiperidin-4-yl)piperazin-2-one;(1-tert-butylpiperidin-4-yl)-piperazin-1-ylmethanone;1-(dimethylamino)-4,4-dimethylpentan-2-ol;(3R)-N-(3,3-dimethylbutyl)oxolan-3-amine;4,4-dimethyl-1-morpholin-4-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol
SMILESCC(C)(C)CC(O)CN1CCCCC1.CC(C)(C)CC(O)CN1CCOCC1.CC(C)(C)CCN[C@@H]1CCOC1.CC(C)(C)N1CCC(C(=O)N2CCNCC2)CC1.CC(C)(C)N1CCC(C)(N2CCOCC2)CC1.CC(C)(C)N1CCC(N2CCNC(=O)C2)CC1.CN(C)C(=O)CNC1CCN(C(C)(C)C)CC1.CN(C)CC(O)CC(C)(C)C.[C-]#[N+]C(C)(C)CN(C)C1CCN(C(C)(C)C)CC1.[C-]#[N+]C1CCN(C2CCN(C(C)(C)C)CC2)C1.[C-]#[N+]CCN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C15H29N3.C14H27N3O.C14H25N3.C14H28N2O.C13H25N3O.C13H27N3O.C12H25NO.C11H21N3.C11H23NO2.C10H21NO.C9H21NO/c1-14(2,3)18-10-8-13(9-11-18)17(7)12-15(4,5)16-6;1-14(2,3)17-8-4-12(5-9-17)13(18)16-10-6-15-7-11-16;1-14(2,3)17-9-6-13(7-10-17)16-8-5-12(11-16)15-4;1-13(2,3)15-7-5-14(4,6-8-15)16-9-11-17-12-10-16;1-13(2,3)16-7-4-11(5-8-16)15-9-6-14-12(17)10-15;1-13(2,3)16-8-6-11(7-9-16)14-10-12(17)15(4)5;1-12(2,3)9-11(14)10-13-7-5-4-6-8-13;1-11(2,3)14-9-7-13(8-10-14)6-5-12-4;1-11(2,3)8-10(13)9-12-4-6-14-7-5-12;1-10(2,3)5-6-11-9-4-7-12-8-9;1-9(2,3)6-8(11)7-10(4)5/h13H,8-12H2,1-5,7H3;12,15H,4-11H2,1-3H3;12-13H,5-11H2,1-3H3;5-12H2,1-4H3;11H,4-10H2,1-3H3,(H,14,17);11,14H,6-10H2,1-5H3;11,14H,4-10H2,1-3H3;5-10H2,1-3H3;10,13H,4-9H2,1-3H3;9,11H,4-8H2,1-3H3;8,11H,6-7H2,1-5H3/t;;;;;;;;;9-;/m.........1./s1
InChIKeyGVKRQPFKYKCPNP-LCLVMINISA-N
XLogP17.48
TPSA255.87 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002387.83
LogP ≤ 517.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-tert-butyl-4-(2-isocyanoethyl)piperazine;1-tert-butyl-N-(2-isocyano-2-methylpropyl)-N-methylpiperidin-4-amine;1-tert-butyl-4-(3-isocyanopyrrolidin-1-yl)piperidine;4-(1-tert-butyl-4-methylpiperidin-4-yl)morpholine;2-[(1-tert-butylpiperidin-4-yl)amino]-N,N-dimethylacetamide;4-(1-tert-butylpiperidin-4-yl)piperazin-2-one;(1-tert-butylpiperidin-4-yl)-piperazin-1-ylmethanone;1-(dimethylamino)-4,4-dimethylpentan-2-ol;(3R)-N-(3,3-dimethylbutyl)oxolan-3-amine;4,4-dimethyl-1-morpholin-4-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(2-isocyanoethyl)piperazine;1-tert-butyl-N-(2-isocyano-2-methylpropyl)-N-methylpiperidin-4-amine;1-tert-butyl-4-(3-isocyanopyrrolidin-1-yl)piperidine;4-(1-tert-butyl-4-methylpiperidin-4-yl)morpholine;2-[(1-tert-butylpiperidin-4-yl)amino]-N,N-dimethylacetamide;4-(1-tert-butylpiperidin-4-yl)piperazin-2-one;(1-tert-butylpiperidin-4-yl)-piperazin-1-ylmethanone;1-(dimethylamino)-4,4-dimethylpentan-2-ol;(3R)-N-(3,3-dimethylbutyl)oxolan-3-amine;4,4-dimethyl-1-morpholin-4-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol?
The IUPAC name of 1-tert-butyl-4-(2-isocyanoethyl)piperazine;1-tert-butyl-N-(2-isocyano-2-methylpropyl)-N-methylpiperidin-4-amine;1-tert-butyl-4-(3-isocyanopyrrolidin-1-yl)piperidine;4-(1-tert-butyl-4-methylpiperidin-4-yl)morpholine;2-[(1-tert-butylpiperidin-4-yl)amino]-N,N-dimethylacetamide;4-(1-tert-butylpiperidin-4-yl)piperazin-2-one;(1-tert-butylpiperidin-4-yl)-piperazin-1-ylmethanone;1-(dimethylamino)-4,4-dimethylpentan-2-ol;(3R)-N-(3,3-dimethylbutyl)oxolan-3-amine;4,4-dimethyl-1-morpholin-4-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol (CID 158377896) is 1-tert-butyl-4-(2-isocyanoethyl)piperazine;1-tert-butyl-N-(2-isocyano-2-methylpropyl)-N-methylpiperidin-4-amine;1-tert-butyl-4-(3-isocyanopyrrolidin-1-yl)piperidine;4-(1-tert-butyl-4-methylpiperidin-4-yl)morpholine;2-[(1-tert-butylpiperidin-4-yl)amino]-N,N-dimethylacetamide;4-(1-tert-butylpiperidin-4-yl)piperazin-2-one;(1-tert-butylpiperidin-4-yl)-piperazin-1-ylmethanone;1-(dimethylamino)-4,4-dimethylpentan-2-ol;(3R)-N-(3,3-dimethylbutyl)oxolan-3-amine;4,4-dimethyl-1-morpholin-4-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol.
What is the SMILES notation for 1-tert-butyl-4-(2-isocyanoethyl)piperazine;1-tert-butyl-N-(2-isocyano-2-methylpropyl)-N-methylpiperidin-4-amine;1-tert-butyl-4-(3-isocyanopyrrolidin-1-yl)piperidine;4-(1-tert-butyl-4-methylpiperidin-4-yl)morpholine;2-[(1-tert-butylpiperidin-4-yl)amino]-N,N-dimethylacetamide;4-(1-tert-butylpiperidin-4-yl)piperazin-2-one;(1-tert-butylpiperidin-4-yl)-piperazin-1-ylmethanone;1-(dimethylamino)-4,4-dimethylpentan-2-ol;(3R)-N-(3,3-dimethylbutyl)oxolan-3-amine;4,4-dimethyl-1-morpholin-4-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol?
The canonical SMILES for 1-tert-butyl-4-(2-isocyanoethyl)piperazine;1-tert-butyl-N-(2-isocyano-2-methylpropyl)-N-methylpiperidin-4-amine;1-tert-butyl-4-(3-isocyanopyrrolidin-1-yl)piperidine;4-(1-tert-butyl-4-methylpiperidin-4-yl)morpholine;2-[(1-tert-butylpiperidin-4-yl)amino]-N,N-dimethylacetamide;4-(1-tert-butylpiperidin-4-yl)piperazin-2-one;(1-tert-butylpiperidin-4-yl)-piperazin-1-ylmethanone;1-(dimethylamino)-4,4-dimethylpentan-2-ol;(3R)-N-(3,3-dimethylbutyl)oxolan-3-amine;4,4-dimethyl-1-morpholin-4-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol is CC(C)(C)CC(O)CN1CCCCC1.CC(C)(C)CC(O)CN1CCOCC1.CC(C)(C)CCN[C@@H]1CCOC1.CC(C)(C)N1CCC(C(=O)N2CCNCC2)CC1.CC(C)(C)N1CCC(C)(N2CCOCC2)CC1.CC(C)(C)N1CCC(N2CCNC(=O)C2)CC1.CN(C)C(=O)CNC1CCN(C(C)(C)C)CC1.CN(C)CC(O)CC(C)(C)C.[C-]#[N+]C(C)(C)CN(C)C1CCN(C(C)(C)C)CC1.[C-]#[N+]C1CCN(C2CCN(C(C)(C)C)CC2)C1.[C-]#[N+]CCN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-4-(2-isocyanoethyl)piperazine;1-tert-butyl-N-(2-isocyano-2-methylpropyl)-N-methylpiperidin-4-amine;1-tert-butyl-4-(3-isocyanopyrrolidin-1-yl)piperidine;4-(1-tert-butyl-4-methylpiperidin-4-yl)morpholine;2-[(1-tert-butylpiperidin-4-yl)amino]-N,N-dimethylacetamide;4-(1-tert-butylpiperidin-4-yl)piperazin-2-one;(1-tert-butylpiperidin-4-yl)-piperazin-1-ylmethanone;1-(dimethylamino)-4,4-dimethylpentan-2-ol;(3R)-N-(3,3-dimethylbutyl)oxolan-3-amine;4,4-dimethyl-1-morpholin-4-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol?
The InChIKey is GVKRQPFKYKCPNP-LCLVMINISA-N. The full InChI is InChI=1S/C15H29N3.C14H27N3O.C14H25N3.C14H28N2O.C13H25N3O.C13H27N3O.C12H25NO.C11H21N3.C11H23NO2.C10H21NO.C9H21NO/c1-14(2,3)18-10-8-13(9-11-18)17(7)12-15(4,5)16-6;1-14(2,3)17-8-4-12(5-9-17)13(18)16-10-6-15-7-11-16;1-14(2,3)17-9-6-13(7-10-17)16-8-5-12(11-16)15-4;1-13(2,3)15-7-5-14(4,6-8-15)16-9-11-17-12-10-16;1-13(2,3)16-7-4-11(5-8-16)15-9-6-14-12(17)10-15;1-13(2,3)16-8-6-11(7-9-16)14-10-12(17)15(4)5;1-12(2,3)9-11(14)10-13-7-5-4-6-8-13;1-11(2,3)14-9-7-13(8-10-14)6-5-12-4;1-11(2,3)8-10(13)9-12-4-6-14-7-5-12;1-10(2,3)5-6-11-9-4-7-12-8-9;1-9(2,3)6-8(11)7-10(4)5/h13H,8-12H2,1-5,7H3;12,15H,4-11H2,1-3H3;12-13H,5-11H2,1-3H3;5-12H2,1-4H3;11H,4-10H2,1-3H3,(H,14,17);11,14H,6-10H2,1-5H3;11,14H,4-10H2,1-3H3;5-10H2,1-3H3;10,13H,4-9H2,1-3H3;9,11H,4-8H2,1-3H3;8,11H,6-7H2,1-5H3/t;;;;;;;;;9-;/m.........1./s1.
What are the key properties of 1-tert-butyl-4-(2-isocyanoethyl)piperazine;1-tert-butyl-N-(2-isocyano-2-methylpropyl)-N-methylpiperidin-4-amine;1-tert-butyl-4-(3-isocyanopyrrolidin-1-yl)piperidine;4-(1-tert-butyl-4-methylpiperidin-4-yl)morpholine;2-[(1-tert-butylpiperidin-4-yl)amino]-N,N-dimethylacetamide;4-(1-tert-butylpiperidin-4-yl)piperazin-2-one;(1-tert-butylpiperidin-4-yl)-piperazin-1-ylmethanone;1-(dimethylamino)-4,4-dimethylpentan-2-ol;(3R)-N-(3,3-dimethylbutyl)oxolan-3-amine;4,4-dimethyl-1-morpholin-4-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol?
1-tert-butyl-4-(2-isocyanoethyl)piperazine;1-tert-butyl-N-(2-isocyano-2-methylpropyl)-N-methylpiperidin-4-amine;1-tert-butyl-4-(3-isocyanopyrrolidin-1-yl)piperidine;4-(1-tert-butyl-4-methylpiperidin-4-yl)morpholine;2-[(1-tert-butylpiperidin-4-yl)amino]-N,N-dimethylacetamide;4-(1-tert-butylpiperidin-4-yl)piperazin-2-one;(1-tert-butylpiperidin-4-yl)-piperazin-1-ylmethanone;1-(dimethylamino)-4,4-dimethylpentan-2-ol;(3R)-N-(3,3-dimethylbutyl)oxolan-3-amine;4,4-dimethyl-1-morpholin-4-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol has a molecular weight of 2387.83 g/mol, XLogP of 17.48, 24 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(2-isocyanoethyl)piperazine;1-tert-butyl-N-(2-isocyano-2-methylpropyl)-N-methylpiperidin-4-amine;1-tert-butyl-4-(3-isocyanopyrrolidin-1-yl)piperidine;4-(1-tert-butyl-4-methylpiperidin-4-yl)morpholine;2-[(1-tert-butylpiperidin-4-yl)amino]-N,N-dimethylacetamide;4-(1-tert-butylpiperidin-4-yl)piperazin-2-one;(1-tert-butylpiperidin-4-yl)-piperazin-1-ylmethanone;1-(dimethylamino)-4,4-dimethylpentan-2-ol;(3R)-N-(3,3-dimethylbutyl)oxolan-3-amine;4,4-dimethyl-1-morpholin-4-ylpentan-2-ol;4,4-dimethyl-1-piperidin-1-ylpentan-2-ol is sourced from PubChem (CID 158377896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).