3-(azepan-1-yl)-N-(4-methoxyphenyl)propanamide

C16H24N2O2 — CID 740110

IUPAC3-(azepan-1-yl)-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN2CCCCCC2)cc1
InChIInChI=1S/C16H24N2O2/c1-20-15-8-6-14(7-9-15)17-16(19)10-13-18-11-4-2-3-5-12-18/h6-9H,2-5,10-13H2,1H3,(H,17,19)
InChIKeyXTRSJHCXHOTQMJ-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.90
Rot. Bonds5

About 3-(azepan-1-yl)-N-(4-methoxyphenyl)propanamide

3-(azepan-1-yl)-N-(4-methoxyphenyl)propanamide (PubChem CID 740110) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(4-methoxyphenyl)propanamide
PubChem CID740110
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-(azepan-1-yl)-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN2CCCCCC2)cc1
InChIInChI=1S/C16H24N2O2/c1-20-15-8-6-14(7-9-15)17-16(19)10-13-18-11-4-2-3-5-12-18/h6-9H,2-5,10-13H2,1H3,(H,17,19)
InChIKeyXTRSJHCXHOTQMJ-UHFFFAOYSA-N
XLogP2.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-(azepan-1-yl)-N-(4-methoxyphenyl)propanamide (CID 740110) is 3-(azepan-1-yl)-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-(azepan-1-yl)-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-(azepan-1-yl)-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCN2CCCCCC2)cc1.
What is the InChIKey of 3-(azepan-1-yl)-N-(4-methoxyphenyl)propanamide?
The InChIKey is XTRSJHCXHOTQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-20-15-8-6-14(7-9-15)17-16(19)10-13-18-11-4-2-3-5-12-18/h6-9H,2-5,10-13H2,1H3,(H,17,19).
What are the key properties of 3-(azepan-1-yl)-N-(4-methoxyphenyl)propanamide?
3-(azepan-1-yl)-N-(4-methoxyphenyl)propanamide has a molecular weight of 276.38 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 740110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).