(1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone

C31H60N6O3 — CID 158514119

IUPAC(1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CCN(C(C)(C)C)CC2)CC1.CN1CCCN(C(=O)OC2CCN(C(C)(C)C)CC2)CC1
InChIInChI=1S/C16H31N3O2.C15H29N3O/c1-16(2,3)19-10-6-14(7-11-19)21-15(20)18-9-5-8-17(4)12-13-18;1-13(19)16-9-11-17(12-10-16)14-5-7-18(8-6-14)15(2,3)4/h14H,5-13H2,1-4H3;14H,5-12H2,1-4H3
InChIKeyHLKOCDQKLBWDAN-UHFFFAOYSA-N
MW564.86 g/mol
LogP3.44
Rot. Bonds2

About (1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone

(1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 158514119) has the molecular formula C31H60N6O3 and a molecular weight of 564.86 g/mol. Its IUPAC name is (1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone
PubChem CID158514119
Molecular FormulaC31H60N6O3
Molecular Weight564.86 g/mol
Exact Mass564.47
IUPAC Name(1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C2CCN(C(C)(C)C)CC2)CC1.CN1CCCN(C(=O)OC2CCN(C(C)(C)C)CC2)CC1
InChIInChI=1S/C16H31N3O2.C15H29N3O/c1-16(2,3)19-10-6-14(7-11-19)21-15(20)18-9-5-8-17(4)12-13-18;1-13(19)16-9-11-17(12-10-16)14-5-7-18(8-6-14)15(2,3)4/h14H,5-13H2,1-4H3;14H,5-12H2,1-4H3
InChIKeyHLKOCDQKLBWDAN-UHFFFAOYSA-N
XLogP3.44
TPSA62.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.86
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-(1-Tert-butylpiperidin-4-yl)-4-cyclopropylpiperazine;(1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone
CID 157733986
1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)piperazine;N-[2-[4-[tert-butyl(methyl)amino]butan-2-yl-methylamino]ethyl]-N-methylacetamide;1-(1-tert-butylpiperidin-4-yl)-4-cyclopropylpiperazine;(1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-(1-tert-butylpiperidin-4-yl)-4-methylpiperazine;1-(1-tert-butylpiperidin-4-yl)-4-propan-2-ylpiperazine
CID 158417822
1-(1-Tert-butylpiperidin-4-yl)-4-cyclopropylpiperazine;(1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-(1-tert-butylpiperidin-4-yl)-4-methylpiperazine;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone;1-(1-tert-butylpiperidin-4-yl)-4-propan-2-ylpiperazine
CID 158975590
1-tert-butyl-4-(1-tert-butylpiperidin-4-yl)piperazine;N-[2-[4-[tert-butyl(methyl)amino]butan-2-yl-methylamino]ethyl]-N-methylacetamide;1-(1-tert-butylpiperidin-4-yl)-4-cyclopropylpiperazine;1-(1-tert-butylpiperidin-4-yl)-4-ethylpiperazine;(1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-(1-tert-butylpiperidin-4-yl)-4-methylpiperazine;1-(1-tert-butylpiperidin-4-yl)-4-propan-2-ylpiperazine
CID 160418287
1-Tert-butyl-4-(1-tert-butylpiperidin-4-yl)piperazine;1-(1-tert-butylpiperidin-4-yl)-4-cyclopropylpiperazine;(1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-(1-tert-butylpiperidin-4-yl)-4-methylpiperazine;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone;1-(1-tert-butylpiperidin-4-yl)-4-propan-2-ylpiperazine
CID 161609885
1-Tert-butyl-4-(1-tert-butylpiperidin-4-yl)piperazine;1-(1-tert-butylpiperidin-4-yl)-4-cyclopropylpiperazine;1-(1-tert-butylpiperidin-4-yl)-4-ethylpiperazine;(1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-(1-tert-butylpiperidin-4-yl)-4-methylpiperazine;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone;1-(1-tert-butylpiperidin-4-yl)-4-propan-2-ylpiperazine
CID 161835648
1-(4-Methoxypiperidin-1-yl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 171833689

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of (1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone (CID 158514119) is (1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for (1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for (1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone is CC(=O)N1CCN(C2CCN(C(C)(C)C)CC2)CC1.CN1CCCN(C(=O)OC2CCN(C(C)(C)C)CC2)CC1.
What is the InChIKey of (1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is HLKOCDQKLBWDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2.C15H29N3O/c1-16(2,3)19-10-6-14(7-11-19)21-15(20)18-9-5-8-17(4)12-13-18;1-13(19)16-9-11-17(12-10-16)14-5-7-18(8-6-14)15(2,3)4/h14H,5-13H2,1-4H3;14H,5-12H2,1-4H3.
What are the key properties of (1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone?
(1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 564.86 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpiperidin-4-yl) 4-methyl-1,4-diazepane-1-carboxylate;1-[4-(1-tert-butylpiperidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 158514119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).