4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid

C12H15ClN2O3 — CID 66252746

IUPAC4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid
SMILESCc1cccc(Cl)c1NC(=O)NCCCC(=O)O
InChIInChI=1S/C12H15ClN2O3/c1-8-4-2-5-9(13)11(8)15-12(18)14-7-3-6-10(16)17/h2,4-5H,3,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyWWEITZLMGRUAIF-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.63
Rot. Bonds5

About 4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid

4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid (PubChem CID 66252746) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid
PubChem CID66252746
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid
SMILESCc1cccc(Cl)c1NC(=O)NCCCC(=O)O
InChIInChI=1S/C12H15ClN2O3/c1-8-4-2-5-9(13)11(8)15-12(18)14-7-3-6-10(16)17/h2,4-5H,3,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyWWEITZLMGRUAIF-UHFFFAOYSA-N
XLogP2.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686781
1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride
CID 3060919
2-[2-[(2-chloro-6-methylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463759
1-(2-chloro-6-methylphenyl)-3-[3-(diethylamino)propyl]urea;hydrochloride
CID 21153854
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea
CID 13326597
1-[3-(2-chlorophenoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 108883611
3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 28510886
7-[(3-chloro-4-methylphenyl)carbamoylamino]heptanoic acid
CID 43515072
4-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]butanoic acid
CID 3079018
3-(2,6-dichloroanilino)-N-(2,6-dimethylphenyl)propanamide
CID 109035835
2-[(2,6-dichlorophenyl)carbamoylamino]acetic acid
CID 28508172

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid (CID 66252746) is 4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid is Cc1cccc(Cl)c1NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid?
The InChIKey is WWEITZLMGRUAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-8-4-2-5-9(13)11(8)15-12(18)14-7-3-6-10(16)17/h2,4-5H,3,6-7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid?
4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid has a molecular weight of 270.72 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 66252746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).