N-(2,3-dimethylphenyl)azepane-1-carboxamide

C15H22N2O — CID 17381556

IUPACN-(2,3-dimethylphenyl)azepane-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCCCCC2)c1C
InChIInChI=1S/C15H22N2O/c1-12-8-7-9-14(13(12)2)16-15(18)17-10-5-3-4-6-11-17/h7-9H,3-6,10-11H2,1-2H3,(H,16,18)
InChIKeyPZEBLFHWMCZNLM-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.71
Rot. Bonds1

About N-(2,3-dimethylphenyl)azepane-1-carboxamide

N-(2,3-dimethylphenyl)azepane-1-carboxamide (PubChem CID 17381556) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)azepane-1-carboxamide
PubChem CID17381556
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC NameN-(2,3-dimethylphenyl)azepane-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCCCCC2)c1C
InChIInChI=1S/C15H22N2O/c1-12-8-7-9-14(13(12)2)16-15(18)17-10-5-3-4-6-11-17/h7-9H,3-6,10-11H2,1-2H3,(H,16,18)
InChIKeyPZEBLFHWMCZNLM-UHFFFAOYSA-N
XLogP3.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)azepane-1-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)azepane-1-carboxamide (CID 17381556) is N-(2,3-dimethylphenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)azepane-1-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)azepane-1-carboxamide is Cc1cccc(NC(=O)N2CCCCCC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)azepane-1-carboxamide?
The InChIKey is PZEBLFHWMCZNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12-8-7-9-14(13(12)2)16-15(18)17-10-5-3-4-6-11-17/h7-9H,3-6,10-11H2,1-2H3,(H,16,18).
What are the key properties of N-(2,3-dimethylphenyl)azepane-1-carboxamide?
N-(2,3-dimethylphenyl)azepane-1-carboxamide has a molecular weight of 246.35 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 17381556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).