N-(1-carbamimidoyl-4-methylcyclohexyl)azepane-1-carboxamide

C15H28N4O — CID 79151780

IUPACN-(1-carbamimidoyl-4-methylcyclohexyl)azepane-1-carboxamide
SMILES[H]/N=C(\N)C1(NC(=O)N2CCCCCC2)CCC(C)CC1
InChIInChI=1S/C15H28N4O/c1-12-6-8-15(9-7-12,13(16)17)18-14(20)19-10-4-2-3-5-11-19/h12H,2-11H2,1H3,(H3,16,17)(H,18,20)
InChIKeyFZHCJDIBQINJTE-UHFFFAOYSA-N
MW280.42 g/mol
LogP2.46
Rot. Bonds2

About N-(1-carbamimidoyl-4-methylcyclohexyl)azepane-1-carboxamide

N-(1-carbamimidoyl-4-methylcyclohexyl)azepane-1-carboxamide (PubChem CID 79151780) has the molecular formula C15H28N4O and a molecular weight of 280.42 g/mol. Its IUPAC name is N-(1-carbamimidoyl-4-methylcyclohexyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(1-carbamimidoyl-4-methylcyclohexyl)azepane-1-carboxamide
PubChem CID79151780
Molecular FormulaC15H28N4O
Molecular Weight280.42 g/mol
Exact Mass280.23
IUPAC NameN-(1-carbamimidoyl-4-methylcyclohexyl)azepane-1-carboxamide
SMILES[H]/N=C(\N)C1(NC(=O)N2CCCCCC2)CCC(C)CC1
InChIInChI=1S/C15H28N4O/c1-12-6-8-15(9-7-12,13(16)17)18-14(20)19-10-4-2-3-5-11-19/h12H,2-11H2,1H3,(H3,16,17)(H,18,20)
InChIKeyFZHCJDIBQINJTE-UHFFFAOYSA-N
XLogP2.46
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-Carbamimidoyl-4-methylcyclohexyl)-3-(2,2,2-trifluoroethyl)urea
CID 116013654
1-(1-Carbamimidoylcyclohexyl)-3-ethylurea
CID 64404518
1-Butyl-3-(1-carbamimidoylcyclohexyl)urea
CID 64404523
1-(1-Carbamimidoylcyclohexyl)-3-propylurea
CID 64404701
1-(1-Carbamimidoyl-4-ethylcyclohexyl)-3-propylurea
CID 64405988
1-(1-Carbamimidoyl-4-ethylcyclohexyl)-3-propan-2-ylurea
CID 64405989
1-(1-Carbamimidoyl-4-ethylcyclohexyl)-3-ethylurea
CID 64406194
1-(1-Carbamimidoyl-4-methylcyclohexyl)-3-propylurea
CID 64406615
1-(1-Carbamimidoyl-4-methylcyclohexyl)-3-propan-2-ylurea
CID 64406616
1-(1-Carbamimidoyl-4-methylcyclohexyl)-3-ethylurea
CID 64406617
1-Butyl-3-(1-carbamimidoyl-4-ethylcyclohexyl)urea
CID 64406826
1-(1-Carbamimidoyl-4-methylcyclohexyl)-3-cyclohexylurea
CID 64407040

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamimidoyl-4-methylcyclohexyl)azepane-1-carboxamide?
The IUPAC name of N-(1-carbamimidoyl-4-methylcyclohexyl)azepane-1-carboxamide (CID 79151780) is N-(1-carbamimidoyl-4-methylcyclohexyl)azepane-1-carboxamide.
What is the SMILES notation for N-(1-carbamimidoyl-4-methylcyclohexyl)azepane-1-carboxamide?
The canonical SMILES for N-(1-carbamimidoyl-4-methylcyclohexyl)azepane-1-carboxamide is [H]/N=C(\N)C1(NC(=O)N2CCCCCC2)CCC(C)CC1.
What is the InChIKey of N-(1-carbamimidoyl-4-methylcyclohexyl)azepane-1-carboxamide?
The InChIKey is FZHCJDIBQINJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O/c1-12-6-8-15(9-7-12,13(16)17)18-14(20)19-10-4-2-3-5-11-19/h12H,2-11H2,1H3,(H3,16,17)(H,18,20).
What are the key properties of N-(1-carbamimidoyl-4-methylcyclohexyl)azepane-1-carboxamide?
N-(1-carbamimidoyl-4-methylcyclohexyl)azepane-1-carboxamide has a molecular weight of 280.42 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamimidoyl-4-methylcyclohexyl)azepane-1-carboxamide is sourced from PubChem (CID 79151780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).