2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid

C16H15ClN2O3 — CID 141036417

IUPAC2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(C(Cl)C(=O)O)cc1
InChIInChI=1S/C16H15ClN2O3/c1-10-4-2-3-5-13(10)19-16(22)18-12-8-6-11(7-9-12)14(17)15(20)21/h2-9,14H,1H3,(H,20,21)(H2,18,19,22)
InChIKeyVAWBEGKMLNGZEM-UHFFFAOYSA-N
MW318.76 g/mol
LogP4.00
Rot. Bonds4

About 2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid

2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid (PubChem CID 141036417) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid
PubChem CID141036417
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(C(Cl)C(=O)O)cc1
InChIInChI=1S/C16H15ClN2O3/c1-10-4-2-3-5-13(10)19-16(22)18-12-8-6-11(7-9-12)14(17)15(20)21/h2-9,14H,1H3,(H,20,21)(H2,18,19,22)
InChIKeyVAWBEGKMLNGZEM-UHFFFAOYSA-N
XLogP4.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
1-(4-tert-butylphenyl)-3-(2-methylphenyl)urea
CID 58646099
1-(2-methylphenyl)-3-(4-nitrosophenyl)urea
CID 174923533
1-(3,4-dimethylphenyl)-3-(2-methylphenyl)urea
CID 19165586
1-(3,4-dichlorophenyl)-3-(2-methylphenyl)urea
CID 769282
1-(2-methylphenyl)-3-[3-[(2-methylphenyl)carbamoylamino]phenyl]urea
CID 1110848
tris(1-(2-methylphenyl)-3-(4-propan-2-ylphenyl)urea);1-(3-methylphenyl)-3-(4-propan-2-ylphenyl)urea;1-(4-methylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 157479666
2-chloro-N-(2-methylphenyl)propanamide
CID 3858908
3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
CID 20616301
1-(2-methylphenyl)-3-(1-phenylethyl)urea
CID 19165597
(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 54561249
(3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid
CID 90803234

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid (CID 141036417) is 2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid is Cc1ccccc1NC(=O)Nc1ccc(C(Cl)C(=O)O)cc1.
What is the InChIKey of 2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid?
The InChIKey is VAWBEGKMLNGZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-10-4-2-3-5-13(10)19-16(22)18-12-8-6-11(7-9-12)14(17)15(20)21/h2-9,14H,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid?
2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid has a molecular weight of 318.76 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 141036417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).