4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid

C14H19ClN2O3 — CID 122021633

IUPAC4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid
SMILESCCN(Cc1cccc(Cl)c1)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-2-17(10-11-5-3-6-12(15)9-11)14(20)16-8-4-7-13(18)19/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,16,20)(H,18,19)
InChIKeyBJYSJJZTUMWIEM-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.74
Rot. Bonds7

About 4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid

4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid (PubChem CID 122021633) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid
PubChem CID122021633
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid
SMILESCCN(Cc1cccc(Cl)c1)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H19ClN2O3/c1-2-17(10-11-5-3-6-12(15)9-11)14(20)16-8-4-7-13(18)19/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,16,20)(H,18,19)
InChIKeyBJYSJJZTUMWIEM-UHFFFAOYSA-N
XLogP2.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.74
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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Related Compounds

6-[[benzyl(ethyl)carbamoyl]amino]hexanoic acid
CID 61185010
1-benzyl-3-[(3-chlorophenyl)methyl]-1-ethylurea
CID 110301185
N-[(3-chlorophenyl)methyl]-N-ethyl-3-(ethylamino)propanamide
CID 55121332
4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid
CID 122021394
4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid
CID 122022564
4-[[benzyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122021626
4-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43092004
3-amino-4-[(3-chlorophenyl)methyl-ethylamino]-4-oxobutanoic acid
CID 64896505
N-[(3-chlorophenyl)methyl]-N-ethyl-2,2-difluoroacetamide
CID 103514771
N-[(3-chlorophenyl)methyl]-2-(cyclopropylamino)-N-ethylacetamide
CID 54871025
3-[[ethyl-[(3-methylphenyl)methyl]carbamoyl]amino]-N,N-dimethylpropanamide
CID 87007743
5-amino-N-[(3-chlorophenyl)methyl]-N-ethylhexanamide
CID 82852385

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid (CID 122021633) is 4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid is CCN(Cc1cccc(Cl)c1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid?
The InChIKey is BJYSJJZTUMWIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-2-17(10-11-5-3-6-12(15)9-11)14(20)16-8-4-7-13(18)19/h3,5-6,9H,2,4,7-8,10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid?
4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chlorophenyl)methyl-ethylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 122021633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).