5-cyclohexyl-2-methyl-6-[[(4-methylcyclohexyl)amino]methyl]-1,2,3,6-tetrahydroazepin-7-one

C21H36N2O — CID 123139440

IUPAC5-cyclohexyl-2-methyl-6-[[(4-methylcyclohexyl)amino]methyl]-1,2,3,6-tetrahydroazepin-7-one
SMILESCC1CCC(NCC2C(=O)NC(C)CC=C2C2CCCCC2)CC1
InChIInChI=1S/C21H36N2O/c1-15-8-11-18(12-9-15)22-14-20-19(17-6-4-3-5-7-17)13-10-16(2)23-21(20)24/h13,15-18,20,22H,3-12,14H2,1-2H3,(H,23,24)
InChIKeyWWKCNOHEROUAGD-UHFFFAOYSA-N
MW332.53 g/mol
LogP4.19
Rot. Bonds4

About 5-cyclohexyl-2-methyl-6-[[(4-methylcyclohexyl)amino]methyl]-1,2,3,6-tetrahydroazepin-7-one

5-cyclohexyl-2-methyl-6-[[(4-methylcyclohexyl)amino]methyl]-1,2,3,6-tetrahydroazepin-7-one (PubChem CID 123139440) has the molecular formula C21H36N2O and a molecular weight of 332.53 g/mol. Its IUPAC name is 5-cyclohexyl-2-methyl-6-[[(4-methylcyclohexyl)amino]methyl]-1,2,3,6-tetrahydroazepin-7-one.

Molecular Properties

Compound Name5-cyclohexyl-2-methyl-6-[[(4-methylcyclohexyl)amino]methyl]-1,2,3,6-tetrahydroazepin-7-one
PubChem CID123139440
Molecular FormulaC21H36N2O
Molecular Weight332.53 g/mol
Exact Mass332.28
IUPAC Name5-cyclohexyl-2-methyl-6-[[(4-methylcyclohexyl)amino]methyl]-1,2,3,6-tetrahydroazepin-7-one
SMILESCC1CCC(NCC2C(=O)NC(C)CC=C2C2CCCCC2)CC1
InChIInChI=1S/C21H36N2O/c1-15-8-11-18(12-9-15)22-14-20-19(17-6-4-3-5-7-17)13-10-16(2)23-21(20)24/h13,15-18,20,22H,3-12,14H2,1-2H3,(H,23,24)
InChIKeyWWKCNOHEROUAGD-UHFFFAOYSA-N
XLogP4.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-cyclohexyl-2-methyl-6-[[(4-methylcyclohexyl)amino]methyl]-1,2,3,6-tetrahydroazepin-7-one 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

(9Z,12Z)-N-(1-cyclohexylethyl)octadeca-9,12-dienamide
CID 162644302
1-Cyclohexene-1-acetamide, 4-cyclohexyl-N-ethyl-alpha-methyl-
CID 206764
N-(2-adamantyl)-3,7-dimethyloct-6-enamide
CID 162652162
(Z)-N-(4-methylcyclohexyl)octadec-9-enamide
CID 168296804
2-[(1S,4S,5S)-4-(cyanomethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-cyclohexylacetamide
CID 38029904
N-[2-(1-cyclohexen-1-yl)ethyl]-2-cyclohexylacetamide
CID 848109
N-[1-(1-cyclobutylpiperidin-3-yl)ethyl]-2-(cyclohexen-1-yl)acetamide
CID 122136654
N-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-2-(4-ethylcyclohex-3-en-1-yl)acetamide
CID 178633504
2-(4-methylcyclohex-3-en-1-yl)-N-[4-(trifluoromethyl)cyclohexyl]acetamide
CID 178633616
N,N-methylcyclohexyl linoleamide
CID 129716698
(3R,11S,Z)-3,11-diethyl-7-methylazacyclotetradec-7-en-2-one
CID 163319717
N-[(1-cyclohex-2-en-1-yl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-3-cyclopentylpropanamide
CID 50977214

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-2-methyl-6-[[(4-methylcyclohexyl)amino]methyl]-1,2,3,6-tetrahydroazepin-7-one?
The IUPAC name of 5-cyclohexyl-2-methyl-6-[[(4-methylcyclohexyl)amino]methyl]-1,2,3,6-tetrahydroazepin-7-one (CID 123139440) is 5-cyclohexyl-2-methyl-6-[[(4-methylcyclohexyl)amino]methyl]-1,2,3,6-tetrahydroazepin-7-one.
What is the SMILES notation for 5-cyclohexyl-2-methyl-6-[[(4-methylcyclohexyl)amino]methyl]-1,2,3,6-tetrahydroazepin-7-one?
The canonical SMILES for 5-cyclohexyl-2-methyl-6-[[(4-methylcyclohexyl)amino]methyl]-1,2,3,6-tetrahydroazepin-7-one is CC1CCC(NCC2C(=O)NC(C)CC=C2C2CCCCC2)CC1.
What is the InChIKey of 5-cyclohexyl-2-methyl-6-[[(4-methylcyclohexyl)amino]methyl]-1,2,3,6-tetrahydroazepin-7-one?
The InChIKey is WWKCNOHEROUAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O/c1-15-8-11-18(12-9-15)22-14-20-19(17-6-4-3-5-7-17)13-10-16(2)23-21(20)24/h13,15-18,20,22H,3-12,14H2,1-2H3,(H,23,24).
What are the key properties of 5-cyclohexyl-2-methyl-6-[[(4-methylcyclohexyl)amino]methyl]-1,2,3,6-tetrahydroazepin-7-one?
5-cyclohexyl-2-methyl-6-[[(4-methylcyclohexyl)amino]methyl]-1,2,3,6-tetrahydroazepin-7-one has a molecular weight of 332.53 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2-methyl-6-[[(4-methylcyclohexyl)amino]methyl]-1,2,3,6-tetrahydroazepin-7-one is sourced from PubChem (CID 123139440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).