3-(azepan-1-yl)-3-oxo-N-(2-phenoxyphenyl)propanamide

C21H24N2O3 — CID 108952746

IUPAC3-(azepan-1-yl)-3-oxo-N-(2-phenoxyphenyl)propanamide
SMILESO=C(CC(=O)N1CCCCCC1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C21H24N2O3/c24-20(16-21(25)23-14-8-1-2-9-15-23)22-18-12-6-7-13-19(18)26-17-10-4-3-5-11-17/h3-7,10-13H,1-2,8-9,14-16H2,(H,22,24)
InChIKeyBEJBMBRXFJZHMN-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.21
Rot. Bonds5

About 3-(azepan-1-yl)-3-oxo-N-(2-phenoxyphenyl)propanamide

3-(azepan-1-yl)-3-oxo-N-(2-phenoxyphenyl)propanamide (PubChem CID 108952746) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-oxo-N-(2-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-oxo-N-(2-phenoxyphenyl)propanamide
PubChem CID108952746
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-(azepan-1-yl)-3-oxo-N-(2-phenoxyphenyl)propanamide
SMILESO=C(CC(=O)N1CCCCCC1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C21H24N2O3/c24-20(16-21(25)23-14-8-1-2-9-15-23)22-18-12-6-7-13-19(18)26-17-10-4-3-5-11-17/h3-7,10-13H,1-2,8-9,14-16H2,(H,22,24)
InChIKeyBEJBMBRXFJZHMN-UHFFFAOYSA-N
XLogP4.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxo-N-(2-phenoxyphenyl)-3-piperidin-1-ylpropanamide
CID 108942475
3-oxo-N-(2-propan-2-yloxyphenyl)-3-pyrrolidin-1-ylpropanamide
CID 108942056
N-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942414
N-(2-phenoxyphenyl)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132342
N-(2-phenoxyphenyl)-2-phenylacetamide
CID 1121260
(2R)-2-(2-phenoxyanilino)-1-piperidin-1-ylpropan-1-one
CID 2462402
3-oxo-3-piperidin-1-yl-N-(2-propan-2-ylphenyl)propanamide
CID 108942407
2-[cyclohexyl(methyl)amino]-N-(2-phenoxyphenyl)acetamide
CID 46800677
3-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-N-(2-phenoxyphenyl)propanamide
CID 30722426
ethyl 4-[2-oxo-2-(2-phenoxyanilino)ethyl]piperazine-1-carboxylate
CID 8932102
3-oxo-N-(2-propan-2-ylphenyl)-3-pyrrolidin-1-ylpropanamide
CID 108942028
N-[2-oxo-2-(2-phenoxyanilino)ethyl]cyclopropanecarboxamide
CID 42697207

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-3-oxo-N-(2-phenoxyphenyl)propanamide?
The IUPAC name of 3-(azepan-1-yl)-3-oxo-N-(2-phenoxyphenyl)propanamide (CID 108952746) is 3-(azepan-1-yl)-3-oxo-N-(2-phenoxyphenyl)propanamide.
What is the SMILES notation for 3-(azepan-1-yl)-3-oxo-N-(2-phenoxyphenyl)propanamide?
The canonical SMILES for 3-(azepan-1-yl)-3-oxo-N-(2-phenoxyphenyl)propanamide is O=C(CC(=O)N1CCCCCC1)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of 3-(azepan-1-yl)-3-oxo-N-(2-phenoxyphenyl)propanamide?
The InChIKey is BEJBMBRXFJZHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-20(16-21(25)23-14-8-1-2-9-15-23)22-18-12-6-7-13-19(18)26-17-10-4-3-5-11-17/h3-7,10-13H,1-2,8-9,14-16H2,(H,22,24).
What are the key properties of 3-(azepan-1-yl)-3-oxo-N-(2-phenoxyphenyl)propanamide?
3-(azepan-1-yl)-3-oxo-N-(2-phenoxyphenyl)propanamide has a molecular weight of 352.43 g/mol, XLogP of 4.21, 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)-3-oxo-N-(2-phenoxyphenyl)propanamide is sourced from PubChem (CID 108952746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).