3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide

C16H22N2O2 — CID 47031035

IUPAC3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide
SMILESCc1ccc(CCC(=O)NC2CCCCNC2=O)cc1
InChIInChI=1S/C16H22N2O2/c1-12-5-7-13(8-6-12)9-10-15(19)18-14-4-2-3-11-17-16(14)20/h5-8,14H,2-4,9-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyKHYLVUMPDXTHHC-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.71
Rot. Bonds4

About 3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide

3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide (PubChem CID 47031035) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide
PubChem CID47031035
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide
SMILESCc1ccc(CCC(=O)NC2CCCCNC2=O)cc1
InChIInChI=1S/C16H22N2O2/c1-12-5-7-13(8-6-12)9-10-15(19)18-14-4-2-3-11-17-16(14)20/h5-8,14H,2-4,9-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyKHYLVUMPDXTHHC-UHFFFAOYSA-N
XLogP1.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide?
The IUPAC name of 3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide (CID 47031035) is 3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide?
The canonical SMILES for 3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide is Cc1ccc(CCC(=O)NC2CCCCNC2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide?
The InChIKey is KHYLVUMPDXTHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-5-7-13(8-6-12)9-10-15(19)18-14-4-2-3-11-17-16(14)20/h5-8,14H,2-4,9-11H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide?
3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide has a molecular weight of 274.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-(2-oxoazepan-3-yl)propanamide is sourced from PubChem (CID 47031035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).