1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide

C15H29N3O — CID 61005750

IUPAC1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide
SMILESCC1CC(C)(C)CC(C(N)=O)(N2CCCNCC2)C1
InChIInChI=1S/C15H29N3O/c1-12-9-14(2,3)11-15(10-12,13(16)19)18-7-4-5-17-6-8-18/h12,17H,4-11H2,1-3H3,(H2,16,19)
InChIKeyLXBMVYQCVOJXGE-UHFFFAOYSA-N
MW267.42 g/mol
LogP1.35
Rot. Bonds2

About 1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide

1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide (PubChem CID 61005750) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide
PubChem CID61005750
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC Name1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide
SMILESCC1CC(C)(C)CC(C(N)=O)(N2CCCNCC2)C1
InChIInChI=1S/C15H29N3O/c1-12-9-14(2,3)11-15(10-12,13(16)19)18-7-4-5-17-6-8-18/h12,17H,4-11H2,1-3H3,(H2,16,19)
InChIKeyLXBMVYQCVOJXGE-UHFFFAOYSA-N
XLogP1.35
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxamide
CID 115999198
3-(1,4-diazepan-1-yl)-5-methylthiolane-3-carboxamide
CID 79949170
methyl 1-(1,4-diazepan-1-yl)-3,3,5,5-tetramethylcyclohexane-1-carboxylate
CID 115999224
2-(1,4-diazepan-1-yl)adamantane-2-carboxamide
CID 62780800
3,3,5-trimethyl-1-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 61343287
3-methyl-1-piperazin-1-ylcyclohexane-1-carboxylic acid
CID 61002837
3-(1,4-diazepan-1-yl)-2-methyloxolane-3-carboxamide
CID 82719414
1-(1,4-diazepan-1-yl)-3-methoxycyclobutane-1-carboxylic acid
CID 106822616
4-(1,4-diazepan-1-yl)piperidine-4-carboxylic acid
CID 61244103
1-(1,4-diazepan-1-yl)-2-methylcyclohexane-1-carboxylic acid
CID 54890527
ethyl 1-(1,4-diazepan-1-yl)cyclohexane-1-carboxylate
CID 54890252
ethyl 3,3,5,5-tetramethyl-1-piperazin-1-ylcyclohexane-1-carboxylate
CID 115999232

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide (CID 61005750) is 1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide is CC1CC(C)(C)CC(C(N)=O)(N2CCCNCC2)C1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide?
The InChIKey is LXBMVYQCVOJXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O/c1-12-9-14(2,3)11-15(10-12,13(16)19)18-7-4-5-17-6-8-18/h12,17H,4-11H2,1-3H3,(H2,16,19).
What are the key properties of 1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide?
1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide has a molecular weight of 267.42 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3,3,5-trimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 61005750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).