4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid

C16H15ClN2O3 — CID 58994734

IUPAC4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid
SMILESCc1cccc(C)c1NC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H15ClN2O3/c1-9-4-3-5-10(2)14(9)19-16(22)18-13-8-11(17)6-7-12(13)15(20)21/h3-8H,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyRNAHNGOMLVSYIU-UHFFFAOYSA-N
MW318.76 g/mol
LogP4.30
Rot. Bonds3

About 4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid

4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid (PubChem CID 58994734) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid
PubChem CID58994734
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid
SMILESCc1cccc(C)c1NC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C16H15ClN2O3/c1-9-4-3-5-10(2)14(9)19-16(22)18-13-8-11(17)6-7-12(13)15(20)21/h3-8H,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyRNAHNGOMLVSYIU-UHFFFAOYSA-N
XLogP4.30
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-(2,6-dimethylanilino)benzoic acid
CID 14550445
1-(3,5-dichlorophenyl)-3-(2,6-dimethylphenyl)urea
CID 108991412
4-chloro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 10109069
2-[(5-chloro-2-fluorophenyl)carbamoylamino]benzoic acid
CID 61198828
5-chloro-2-(2-ethyl-6-methylanilino)benzoic acid
CID 63528499
4-chloro-2-[[(E)-2-methyl-3-(2-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 23292200
1-(2,3-dichlorophenyl)-3-(2,6-dimethylphenyl)urea
CID 108991413
4-chloro-2-(cyclopropylcarbamoylamino)benzoic acid
CID 61187742
N-[2-[(4-chlorophenyl)carbamoylamino]-6-methylphenyl]-2-methylpropanamide
CID 6472575
4-chloro-2-[[2-methyl-3-(3-methylphenyl)propanoyl]amino]benzoic acid
CID 141008024
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-4-chlorobenzoic acid
CID 11293246
4-chloro-2-[[2-(3-chloroanilino)acetyl]amino]benzoic acid
CID 51051496

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid?
The IUPAC name of 4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid (CID 58994734) is 4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid is Cc1cccc(C)c1NC(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid?
The InChIKey is RNAHNGOMLVSYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-9-4-3-5-10(2)14(9)19-16(22)18-13-8-11(17)6-7-12(13)15(20)21/h3-8H,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid?
4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid has a molecular weight of 318.76 g/mol, XLogP of 4.30, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2,6-dimethylphenyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 58994734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).