N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide

C20H28N2O2 — CID 95174990

IUPACN-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide
SMILESO=C(NCCCC(=O)N1CCC[C@H](c2ccccc2)CC1)C1CC1
InChIInChI=1S/C20H28N2O2/c23-19(9-4-13-21-20(24)18-10-11-18)22-14-5-8-17(12-15-22)16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,21,24)/t17-/m0/s1
InChIKeyZWOLJFOJUNHHDM-KRWDZBQOSA-N
MW328.46 g/mol
LogP3.09
Rot. Bonds6

About N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide

N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide (PubChem CID 95174990) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide
PubChem CID95174990
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC NameN-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide
SMILESO=C(NCCCC(=O)N1CCC[C@H](c2ccccc2)CC1)C1CC1
InChIInChI=1S/C20H28N2O2/c23-19(9-4-13-21-20(24)18-10-11-18)22-14-5-8-17(12-15-22)16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,21,24)/t17-/m0/s1
InChIKeyZWOLJFOJUNHHDM-KRWDZBQOSA-N
XLogP3.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-benzyl-1,4-diazepan-1-yl)-4-oxobutyl]cyclopropanecarboxamide
CID 46429504
4-chloro-N-[4-oxo-4-(4-phenylpiperidin-1-yl)butyl]benzamide
CID 39582079
4-[(4-phenylpiperidine-1-carbonyl)amino]butanoic acid
CID 122021606
N-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
CID 120746354
N-(3-aminopropyl)-4-phenylcyclohexane-1-carboxamide;hydrochloride
CID 119406896
1-[3-oxo-3-(4-phenylazepan-1-yl)propyl]azepan-2-one
CID 131898933
N-[2-[(4-phenylcyclohexyl)amino]ethyl]cyclopropanecarboxamide
CID 115572811
1-cyclohexyl-3-[3-oxo-3-(4-phenylpiperidin-1-yl)propyl]urea
CID 46588795
N-(2-benzamidoethyl)-1-pentanoylpiperidine-4-carboxamide
CID 46103996
N-[4-[(2S,5S)-2-methyl-5-phenylmorpholin-4-yl]-4-oxobutyl]cyclopropanecarboxamide
CID 97023940
N-[4-[(2R)-2-(3-bromophenyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
CID 52500706
3-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119177469

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide (CID 95174990) is N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide is O=C(NCCCC(=O)N1CCC[C@H](c2ccccc2)CC1)C1CC1.
What is the InChIKey of N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide?
The InChIKey is ZWOLJFOJUNHHDM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28N2O2/c23-19(9-4-13-21-20(24)18-10-11-18)22-14-5-8-17(12-15-22)16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2,(H,21,24)/t17-/m0/s1.
What are the key properties of N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide?
N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide has a molecular weight of 328.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-[(4S)-4-phenylazepan-1-yl]butyl]cyclopropanecarboxamide is sourced from PubChem (CID 95174990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).