4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid

C15H13ClN2O3 — CID 81269730

IUPAC4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2Cl)ccc1C(N)=O
InChIInChI=1S/C15H13ClN2O3/c1-8-6-10(3-4-11(8)14(17)19)18-13-5-2-9(15(20)21)7-12(13)16/h2-7,18H,1H3,(H2,17,19)(H,20,21)
InChIKeyIQPPRBKQFSFFIX-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.19
Rot. Bonds4

About 4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid

4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid (PubChem CID 81269730) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is 4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid
PubChem CID81269730
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2Cl)ccc1C(N)=O
InChIInChI=1S/C15H13ClN2O3/c1-8-6-10(3-4-11(8)14(17)19)18-13-5-2-9(15(20)21)7-12(13)16/h2-7,18H,1H3,(H2,17,19)(H,20,21)
InChIKeyIQPPRBKQFSFFIX-UHFFFAOYSA-N
XLogP3.19
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-carbamoyl-3-methylanilino)-2-methylbenzoic acid
CID 81269584
4-(3,4-dimethylanilino)-3-methylbenzoic acid
CID 63538637
3-chloro-4-(4-methylanilino)benzenecarbothioamide
CID 63086941
5-amino-2-(3,4-dimethylanilino)benzamide
CID 61307817
3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide
CID 63086601
4-(4-carbamothioyl-3-methylanilino)benzamide
CID 81279521
4-(4-tert-butylanilino)-3-chlorobenzenecarbothioamide
CID 63513244
methyl 5-amino-2-(3-chloro-4-methylanilino)benzoate
CID 61313670
5-(4-carbamoyl-3-chloroanilino)-2-chlorobenzoic acid
CID 62945822
4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
CID 55108022
4-(5-amino-2-chloroanilino)-2-chlorobenzamide
CID 62944720
4-(3-bromo-4-methylanilino)-3-methylbenzoic acid
CID 63537209

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid?
The IUPAC name of 4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid (CID 81269730) is 4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid.
What is the SMILES notation for 4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid?
The canonical SMILES for 4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid is Cc1cc(Nc2ccc(C(=O)O)cc2Cl)ccc1C(N)=O.
What is the InChIKey of 4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid?
The InChIKey is IQPPRBKQFSFFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-8-6-10(3-4-11(8)14(17)19)18-13-5-2-9(15(20)21)7-12(13)16/h2-7,18H,1H3,(H2,17,19)(H,20,21).
What are the key properties of 4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid?
4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid has a molecular weight of 304.73 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamoyl-3-methylanilino)-3-chlorobenzoic acid is sourced from PubChem (CID 81269730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).