(2S)-2-[2-[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]ethoxy]butanoic acid

C21H30ClNO4 — CID 70002458

IUPAC(2S)-2-[2-[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]ethoxy]butanoic acid
SMILESCC[C@H](OCCC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O
InChIInChI=1S/C21H30ClNO4/c1-2-18(19(24)25)27-15-13-21(11-3-4-12-21)20(26)23-14-5-6-16-7-9-17(22)10-8-16/h7-10,18H,2-6,11-15H2,1H3,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyDEQZHNGNEUBSJC-SFHVURJKSA-N
MW395.93 g/mol
LogP4.22
Rot. Bonds11

About (2S)-2-[2-[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]ethoxy]butanoic acid

(2S)-2-[2-[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]ethoxy]butanoic acid (PubChem CID 70002458) has the molecular formula C21H30ClNO4 and a molecular weight of 395.93 g/mol. Its IUPAC name is (2S)-2-[2-[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]ethoxy]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]ethoxy]butanoic acid
PubChem CID70002458
Molecular FormulaC21H30ClNO4
Molecular Weight395.93 g/mol
Exact Mass395.19
IUPAC Name(2S)-2-[2-[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]ethoxy]butanoic acid
SMILESCC[C@H](OCCC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O
InChIInChI=1S/C21H30ClNO4/c1-2-18(19(24)25)27-15-13-21(11-3-4-12-21)20(26)23-14-5-6-16-7-9-17(22)10-8-16/h7-10,18H,2-6,11-15H2,1H3,(H,23,26)(H,24,25)/t18-/m0/s1
InChIKeyDEQZHNGNEUBSJC-SFHVURJKSA-N
XLogP4.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-N-(3-phenylpropyl)butanamide
CID 132651550
2-(2-chlorophenoxy)-N-[3-(4-chlorophenyl)propyl]butanamide
CID 132762013
N-[2-(4-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxamide
CID 63129179
1-[[[N-[3-(4-chlorophenyl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571844
N-[3-(4-chlorophenyl)propyl]-2-naphthalen-1-yloxybutanamide
CID 43909206
(3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid
CID 135746095
1-amino-N-[2-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide
CID 39058425
tert-butyl 2-[1-[3-(4-cyanophenyl)propylcarbamoyl]cyclopentyl]acetate
CID 22592394
N-[3-(4-chlorophenyl)propyl]-4-(methylamino)butanamide
CID 119764682
N-[3-(4-chlorophenyl)propyl]cyclopentanecarboxamide
CID 100733512
1-(aminomethyl)-N-(4-propan-2-yloxybutyl)cyclohexane-1-carboxamide
CID 106011493
N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-(3-phenylpropyl)propanediamide
CID 108965035

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]ethoxy]butanoic acid?
The IUPAC name of (2S)-2-[2-[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]ethoxy]butanoic acid (CID 70002458) is (2S)-2-[2-[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]ethoxy]butanoic acid.
What is the SMILES notation for (2S)-2-[2-[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]ethoxy]butanoic acid?
The canonical SMILES for (2S)-2-[2-[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]ethoxy]butanoic acid is CC[C@H](OCCC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]ethoxy]butanoic acid?
The InChIKey is DEQZHNGNEUBSJC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30ClNO4/c1-2-18(19(24)25)27-15-13-21(11-3-4-12-21)20(26)23-14-5-6-16-7-9-17(22)10-8-16/h7-10,18H,2-6,11-15H2,1H3,(H,23,26)(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-[2-[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]ethoxy]butanoic acid?
(2S)-2-[2-[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]ethoxy]butanoic acid has a molecular weight of 395.93 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]ethoxy]butanoic acid is sourced from PubChem (CID 70002458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).