4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid

C19H26N2O3 — CID 122022245

IUPAC4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCCCC1/C=C/c1ccccc1
InChIInChI=1S/C19H26N2O3/c22-18(23)11-7-14-20-19(24)21-15-6-2-5-10-17(21)13-12-16-8-3-1-4-9-16/h1,3-4,8-9,12-13,17H,2,5-7,10-11,14-15H2,(H,20,24)(H,22,23)/b13-12+
InChIKeyHSAHZKASZKFFKH-OUKQBFOZSA-N
MW330.43 g/mol
LogP3.52
Rot. Bonds6

About 4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid

4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid (PubChem CID 122022245) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid
PubChem CID122022245
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCCCCC1/C=C/c1ccccc1
InChIInChI=1S/C19H26N2O3/c22-18(23)11-7-14-20-19(24)21-15-6-2-5-10-17(21)13-12-16-8-3-1-4-9-16/h1,3-4,8-9,12-13,17H,2,5-7,10-11,14-15H2,(H,20,24)(H,22,23)/b13-12+
InChIKeyHSAHZKASZKFFKH-OUKQBFOZSA-N
XLogP3.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

N-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxamide
CID 136521769
4-[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674341
4-[(2-phenylazetidine-1-carbonyl)amino]butanoic acid
CID 122021569
4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid
CID 104690969
4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid
CID 122023212
(5S)-5-[2-oxo-2-[2-[(E)-2-phenylethenyl]azepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 132971591
4-[(2-naphthalen-1-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 122021478
4-[2-[(E)-2-phenylethenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674645
N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-phenylprop-2-enamide
CID 66795077
2-methyl-6-[(2S)-2-[(E)-2-phenylethenyl]azepane-1-carbonyl]pyridazin-3-one
CID 97030316
4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021682
4-[[2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021378

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid (CID 122022245) is 4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CCCCCC1/C=C/c1ccccc1.
What is the InChIKey of 4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid?
The InChIKey is HSAHZKASZKFFKH-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H26N2O3/c22-18(23)11-7-14-20-19(24)21-15-6-2-5-10-17(21)13-12-16-8-3-1-4-9-16/h1,3-4,8-9,12-13,17H,2,5-7,10-11,14-15H2,(H,20,24)(H,22,23)/b13-12+.
What are the key properties of 4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid?
4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid has a molecular weight of 330.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-2-phenylethenyl]azepane-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122022245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).