N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide

C17H23N3O3 — CID 108952717

IUPACN-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide
SMILESCC(=O)Nc1ccc(NC(=O)CC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H23N3O3/c1-13(21)18-14-6-8-15(9-7-14)19-16(22)12-17(23)20-10-4-2-3-5-11-20/h6-9H,2-5,10-12H2,1H3,(H,18,21)(H,19,22)
InChIKeySTMGCMWIYBTUCH-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.38
Rot. Bonds4

About N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide

N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide (PubChem CID 108952717) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide
PubChem CID108952717
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC NameN-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide
SMILESCC(=O)Nc1ccc(NC(=O)CC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H23N3O3/c1-13(21)18-14-6-8-15(9-7-14)19-16(22)12-17(23)20-10-4-2-3-5-11-20/h6-9H,2-5,10-12H2,1H3,(H,18,21)(H,19,22)
InChIKeySTMGCMWIYBTUCH-UHFFFAOYSA-N
XLogP2.38
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(azepan-1-yl)-N-[4-(dimethylamino)phenyl]-3-oxopropanamide
CID 108952723
N-(4-chlorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942039
ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950364
N-(4-ethoxyphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942054
N-(4-acetamidophenyl)-2-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]acetamide
CID 8791526
N-(3-acetylphenyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942443
N-[4-(3-oxobutanoylamino)phenyl]piperidine-1-carboxamide
CID 110178664
3-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-oxopropanamide
CID 108944941
N-(3-chloro-4-methylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942043
N-[4-[acetyl-(2-oxo-2-piperidin-1-ylethyl)amino]phenyl]acetamide
CID 46945104
(4-acetamidophenyl)methyl piperidine-1-carboxylate
CID 67794998
3-(4-acetylpiperazin-1-yl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 108944957

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide?
The IUPAC name of N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide (CID 108952717) is N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide?
The canonical SMILES for N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide is CC(=O)Nc1ccc(NC(=O)CC(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide?
The InChIKey is STMGCMWIYBTUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-13(21)18-14-6-8-15(9-7-14)19-16(22)12-17(23)20-10-4-2-3-5-11-20/h6-9H,2-5,10-12H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide?
N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide has a molecular weight of 317.39 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-3-(azepan-1-yl)-3-oxopropanamide is sourced from PubChem (CID 108952717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).