1-tert-butyl-3-methylpiperazine;1-tert-butyl-4-methylpiperidine;4-tert-butyl-1-methylpiperidine;1-tert-butylpiperazin-2-one;4-tert-butylpiperidine

C46H97N7O — CID 167581546

IUPAC1-tert-butyl-3-methylpiperazine;1-tert-butyl-4-methylpiperidine;4-tert-butyl-1-methylpiperidine;1-tert-butylpiperazin-2-one;4-tert-butylpiperidine
SMILESCC(C)(C)C1CCNCC1.CC(C)(C)N1CCNCC1=O.CC1CCN(C(C)(C)C)CC1.CC1CN(C(C)(C)C)CCN1.CN1CCC(C(C)(C)C)CC1
InChIInChI=1S/2C10H21N.C9H20N2.C9H19N.C8H16N2O/c1-10(2,3)9-5-7-11(4)8-6-9;1-9-5-7-11(8-6-9)10(2,3)4;1-8-7-11(6-5-10-8)9(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)10-5-4-9-6-7(10)11/h2*9H,5-8H2,1-4H3;8,10H,5-7H2,1-4H3;8,10H,4-7H2,1-3H3;9H,4-6H2,1-3H3
InChIKeyHFXGZMQSCFRFCP-UHFFFAOYSA-N
MW764.33 g/mol
LogP8.22
Rot. Bonds

About 1-tert-butyl-3-methylpiperazine;1-tert-butyl-4-methylpiperidine;4-tert-butyl-1-methylpiperidine;1-tert-butylpiperazin-2-one;4-tert-butylpiperidine

1-tert-butyl-3-methylpiperazine;1-tert-butyl-4-methylpiperidine;4-tert-butyl-1-methylpiperidine;1-tert-butylpiperazin-2-one;4-tert-butylpiperidine (PubChem CID 167581546) has the molecular formula C46H97N7O and a molecular weight of 764.33 g/mol. Its IUPAC name is 1-tert-butyl-3-methylpiperazine;1-tert-butyl-4-methylpiperidine;4-tert-butyl-1-methylpiperidine;1-tert-butylpiperazin-2-one;4-tert-butylpiperidine.

Molecular Properties

Compound Name1-tert-butyl-3-methylpiperazine;1-tert-butyl-4-methylpiperidine;4-tert-butyl-1-methylpiperidine;1-tert-butylpiperazin-2-one;4-tert-butylpiperidine
PubChem CID167581546
Molecular FormulaC46H97N7O
Molecular Weight764.33 g/mol
Exact Mass763.78
IUPAC Name1-tert-butyl-3-methylpiperazine;1-tert-butyl-4-methylpiperidine;4-tert-butyl-1-methylpiperidine;1-tert-butylpiperazin-2-one;4-tert-butylpiperidine
SMILESCC(C)(C)C1CCNCC1.CC(C)(C)N1CCNCC1=O.CC1CCN(C(C)(C)C)CC1.CC1CN(C(C)(C)C)CCN1.CN1CCC(C(C)(C)C)CC1
InChIInChI=1S/2C10H21N.C9H20N2.C9H19N.C8H16N2O/c1-10(2,3)9-5-7-11(4)8-6-9;1-9-5-7-11(8-6-9)10(2,3)4;1-8-7-11(6-5-10-8)9(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)10-5-4-9-6-7(10)11/h2*9H,5-8H2,1-4H3;8,10H,5-7H2,1-4H3;8,10H,4-7H2,1-3H3;9H,4-6H2,1-3H3
InChIKeyHFXGZMQSCFRFCP-UHFFFAOYSA-N
XLogP8.22
TPSA66.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.33
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-(4-tert-butylpiperidin-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]-N-piperidin-4-ylacetamide
CID 68177762
2-[4-(piperidin-1-ylmethyl)piperidin-1-yl]-N-propan-2-ylacetamide;2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 142390323
N-methyl-2-[4-[(4S)-4-methyl-2-[(4R)-4-methyl-1-[2-[1-[2-(methylamino)-2-oxoethyl]-3-[(4R)-4-methyl-1-[2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]ethyl]piperidin-2-yl]piperidin-4-yl]ethyl]piperidin-3-yl]piperidin-1-yl]piperidin-1-yl]acetamide
CID 146332048
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylpropanamide;N-(1-azabicyclo[2.2.2]octan-4-yl)-2-methylpropanamide;N-cyclohexyl-2-methylpropanamide
CID 157080063
1-cyclopentylpiperazine;2,3-dimethylpiperazine;1-methylpiperazine;bis(2-methylpiperazine);2-(4-methylpiperazin-1-yl)ethanamine;1-methyl-4-(2-piperidin-4-ylethyl)piperazine;piperazine;piperazin-2-one;N-(2-piperazin-1-ylethyl)-N-propan-2-ylpropan-2-amine;3-piperazin-1-ylpropan-1-amine;1-(3-pyrrolidin-1-ylpropyl)piperazine
CID 157628200
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-methyl-4-(propan-2-ylamino)piperidine-4-carboxamide;N-[3-(dimethylamino)propyl]-N,1-dimethyl-4-(propan-2-ylamino)piperidine-4-carboxamide;N,1-dimethyl-N-(1-methylpiperidin-4-yl)-4-(propan-2-ylamino)piperidine-4-carboxamide;1-methyl-4-(propan-2-ylamino)piperidine-4-carboxamide
CID 157734997
(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;3,3-dimethyl-1-propan-2-ylpiperidine;methane;2,2,4-trimethyl-1-propan-2-ylpiperazine;1,3,3-trimethyl-4-propan-2-ylpiperazin-2-one;1,5,5-trimethyl-4-propan-2-ylpiperazin-2-one
CID 158075959
Tris(1-tert-butyl-4-methylpiperazine);1-tert-butylpiperazine;2,2-dimethyl-1-piperidin-1-ylpropan-1-one;ethane
CID 158255635
3,3,5,5-Tetramethyl-1-[2-[3,3,5,5-tetramethyl-6-oxo-2,2-bis(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]ethyl]-6,6-bis(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-2-one
CID 158374000
(2S)-2-amino-1-(4-methylpiperidin-1-yl)propan-1-one;1,4-dimethylpiperazine;methane;tris(1-methylpiperidine)
CID 158792186
(2S)-1,2-dimethyl-4-propan-2-ylpiperazine;3,3-dimethyl-1-propan-2-ylpiperidine;2,2,4-trimethyl-1-propan-2-ylpiperazine;1,3,3-trimethyl-4-propan-2-ylpiperazin-2-one;1,5,5-trimethyl-4-propan-2-ylpiperazin-2-one
CID 159002186
(2S)-N-tert-butyl-1-methylpiperidine-2-carboxamide;(2S,3S,4R,5R)-N-tert-butyl-1,3,4,5-tetramethylpiperidine-2-carboxamide;(2S,3S,4R,5S)-N-tert-butyl-1,3,4,5-tetramethylpiperidine-2-carboxamide;(2S,3R,4R,5R)-N-tert-butyl-1,3,4,5-tetramethylpiperidine-2-carboxamide;(2S,3R,4R,5S)-N-tert-butyl-1,3,4,5-tetramethylpiperidine-2-carboxamide
CID 160847704

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methylpiperazine;1-tert-butyl-4-methylpiperidine;4-tert-butyl-1-methylpiperidine;1-tert-butylpiperazin-2-one;4-tert-butylpiperidine?
The IUPAC name of 1-tert-butyl-3-methylpiperazine;1-tert-butyl-4-methylpiperidine;4-tert-butyl-1-methylpiperidine;1-tert-butylpiperazin-2-one;4-tert-butylpiperidine (CID 167581546) is 1-tert-butyl-3-methylpiperazine;1-tert-butyl-4-methylpiperidine;4-tert-butyl-1-methylpiperidine;1-tert-butylpiperazin-2-one;4-tert-butylpiperidine.
What is the SMILES notation for 1-tert-butyl-3-methylpiperazine;1-tert-butyl-4-methylpiperidine;4-tert-butyl-1-methylpiperidine;1-tert-butylpiperazin-2-one;4-tert-butylpiperidine?
The canonical SMILES for 1-tert-butyl-3-methylpiperazine;1-tert-butyl-4-methylpiperidine;4-tert-butyl-1-methylpiperidine;1-tert-butylpiperazin-2-one;4-tert-butylpiperidine is CC(C)(C)C1CCNCC1.CC(C)(C)N1CCNCC1=O.CC1CCN(C(C)(C)C)CC1.CC1CN(C(C)(C)C)CCN1.CN1CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-3-methylpiperazine;1-tert-butyl-4-methylpiperidine;4-tert-butyl-1-methylpiperidine;1-tert-butylpiperazin-2-one;4-tert-butylpiperidine?
The InChIKey is HFXGZMQSCFRFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H21N.C9H20N2.C9H19N.C8H16N2O/c1-10(2,3)9-5-7-11(4)8-6-9;1-9-5-7-11(8-6-9)10(2,3)4;1-8-7-11(6-5-10-8)9(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)10-5-4-9-6-7(10)11/h2*9H,5-8H2,1-4H3;8,10H,5-7H2,1-4H3;8,10H,4-7H2,1-3H3;9H,4-6H2,1-3H3.
What are the key properties of 1-tert-butyl-3-methylpiperazine;1-tert-butyl-4-methylpiperidine;4-tert-butyl-1-methylpiperidine;1-tert-butylpiperazin-2-one;4-tert-butylpiperidine?
1-tert-butyl-3-methylpiperazine;1-tert-butyl-4-methylpiperidine;4-tert-butyl-1-methylpiperidine;1-tert-butylpiperazin-2-one;4-tert-butylpiperidine has a molecular weight of 764.33 g/mol, XLogP of 8.22, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methylpiperazine;1-tert-butyl-4-methylpiperidine;4-tert-butyl-1-methylpiperidine;1-tert-butylpiperazin-2-one;4-tert-butylpiperidine is sourced from PubChem (CID 167581546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).