N-(1-carbamimidoylcycloheptyl)azepane-1-carboxamide

C15H28N4O — CID 79151864

IUPACN-(1-carbamimidoylcycloheptyl)azepane-1-carboxamide
SMILES[H]/N=C(\N)C1(NC(=O)N2CCCCCC2)CCCCCC1
InChIInChI=1S/C15H28N4O/c16-13(17)15(9-5-1-2-6-10-15)18-14(20)19-11-7-3-4-8-12-19/h1-12H2,(H3,16,17)(H,18,20)
InChIKeyVYCNLOQHVHNHDP-UHFFFAOYSA-N
MW280.42 g/mol
LogP2.60
Rot. Bonds2

About N-(1-carbamimidoylcycloheptyl)azepane-1-carboxamide

N-(1-carbamimidoylcycloheptyl)azepane-1-carboxamide (PubChem CID 79151864) has the molecular formula C15H28N4O and a molecular weight of 280.42 g/mol. Its IUPAC name is N-(1-carbamimidoylcycloheptyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(1-carbamimidoylcycloheptyl)azepane-1-carboxamide
PubChem CID79151864
Molecular FormulaC15H28N4O
Molecular Weight280.42 g/mol
Exact Mass280.23
IUPAC NameN-(1-carbamimidoylcycloheptyl)azepane-1-carboxamide
SMILES[H]/N=C(\N)C1(NC(=O)N2CCCCCC2)CCCCCC1
InChIInChI=1S/C15H28N4O/c16-13(17)15(9-5-1-2-6-10-15)18-14(20)19-11-7-3-4-8-12-19/h1-12H2,(H3,16,17)(H,18,20)
InChIKeyVYCNLOQHVHNHDP-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of N-(1-carbamimidoylcycloheptyl)azepane-1-carboxamide?
The IUPAC name of N-(1-carbamimidoylcycloheptyl)azepane-1-carboxamide (CID 79151864) is N-(1-carbamimidoylcycloheptyl)azepane-1-carboxamide.
What is the SMILES notation for N-(1-carbamimidoylcycloheptyl)azepane-1-carboxamide?
The canonical SMILES for N-(1-carbamimidoylcycloheptyl)azepane-1-carboxamide is [H]/N=C(\N)C1(NC(=O)N2CCCCCC2)CCCCCC1.
What is the InChIKey of N-(1-carbamimidoylcycloheptyl)azepane-1-carboxamide?
The InChIKey is VYCNLOQHVHNHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O/c16-13(17)15(9-5-1-2-6-10-15)18-14(20)19-11-7-3-4-8-12-19/h1-12H2,(H3,16,17)(H,18,20).
What are the key properties of N-(1-carbamimidoylcycloheptyl)azepane-1-carboxamide?
N-(1-carbamimidoylcycloheptyl)azepane-1-carboxamide has a molecular weight of 280.42 g/mol, XLogP of 2.60, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamimidoylcycloheptyl)azepane-1-carboxamide is sourced from PubChem (CID 79151864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).