N-(3,4-dimethoxyphenyl)azepane-1-carboxamide

C15H22N2O3 — CID 971960

IUPACN-(3,4-dimethoxyphenyl)azepane-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCCCC2)cc1OC
InChIInChI=1S/C15H22N2O3/c1-19-13-8-7-12(11-14(13)20-2)16-15(18)17-9-5-3-4-6-10-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,18)
InChIKeyXYQCGBNZQDAYLD-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.11
Rot. Bonds3

About N-(3,4-dimethoxyphenyl)azepane-1-carboxamide

N-(3,4-dimethoxyphenyl)azepane-1-carboxamide (PubChem CID 971960) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)azepane-1-carboxamide
PubChem CID971960
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-(3,4-dimethoxyphenyl)azepane-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCCCC2)cc1OC
InChIInChI=1S/C15H22N2O3/c1-19-13-8-7-12(11-14(13)20-2)16-15(18)17-9-5-3-4-6-10-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,18)
InChIKeyXYQCGBNZQDAYLD-UHFFFAOYSA-N
XLogP3.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)azepane-1-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)azepane-1-carboxamide (CID 971960) is N-(3,4-dimethoxyphenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)azepane-1-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)azepane-1-carboxamide is COc1ccc(NC(=O)N2CCCCCC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)azepane-1-carboxamide?
The InChIKey is XYQCGBNZQDAYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-19-13-8-7-12(11-14(13)20-2)16-15(18)17-9-5-3-4-6-10-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,16,18).
What are the key properties of N-(3,4-dimethoxyphenyl)azepane-1-carboxamide?
N-(3,4-dimethoxyphenyl)azepane-1-carboxamide has a molecular weight of 278.35 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)azepane-1-carboxamide is sourced from PubChem (CID 971960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).