4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid

C18H25ClN2O3 — CID 122022508

IUPAC4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid
SMILESCN(C(=O)NCCCC(=O)O)C(c1ccc(Cl)cc1)C1CCCC1
InChIInChI=1S/C18H25ClN2O3/c1-21(18(24)20-12-4-7-16(22)23)17(13-5-2-3-6-13)14-8-10-15(19)11-9-14/h8-11,13,17H,2-7,12H2,1H3,(H,20,24)(H,22,23)
InChIKeyBWADFBCCRMZFBM-UHFFFAOYSA-N
MW352.86 g/mol
LogP4.08
Rot. Bonds7

About 4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid

4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid (PubChem CID 122022508) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid
PubChem CID122022508
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid
SMILESCN(C(=O)NCCCC(=O)O)C(c1ccc(Cl)cc1)C1CCCC1
InChIInChI=1S/C18H25ClN2O3/c1-21(18(24)20-12-4-7-16(22)23)17(13-5-2-3-6-13)14-8-10-15(19)11-9-14/h8-11,13,17H,2-7,12H2,1H3,(H,20,24)(H,22,23)
InChIKeyBWADFBCCRMZFBM-UHFFFAOYSA-N
XLogP4.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid (CID 122022508) is 4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid is CN(C(=O)NCCCC(=O)O)C(c1ccc(Cl)cc1)C1CCCC1.
What is the InChIKey of 4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid?
The InChIKey is BWADFBCCRMZFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-21(18(24)20-12-4-7-16(22)23)17(13-5-2-3-6-13)14-8-10-15(19)11-9-14/h8-11,13,17H,2-7,12H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid?
4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid has a molecular weight of 352.86 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 122022508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).