2-[[3-[(3,4-dimethylanilino)-hydroxymethyl]phenyl]carbamoyl]benzoic acid

C23H22N2O4 — CID 143636410

IUPAC2-[[3-[(3,4-dimethylanilino)-hydroxymethyl]phenyl]carbamoyl]benzoic acid
SMILESCc1ccc(NC(O)c2cccc(NC(=O)c3ccccc3C(=O)O)c2)cc1C
InChIInChI=1S/C23H22N2O4/c1-14-10-11-18(12-15(14)2)24-21(26)16-6-5-7-17(13-16)25-22(27)19-8-3-4-9-20(19)23(28)29/h3-13,21,24,26H,1-2H3,(H,25,27)(H,28,29)
InChIKeyWRUFAEPZSNWHEP-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.36
Rot. Bonds6

About 2-[[3-[(3,4-dimethylanilino)-hydroxymethyl]phenyl]carbamoyl]benzoic acid

2-[[3-[(3,4-dimethylanilino)-hydroxymethyl]phenyl]carbamoyl]benzoic acid (PubChem CID 143636410) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[[3-[(3,4-dimethylanilino)-hydroxymethyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(3,4-dimethylanilino)-hydroxymethyl]phenyl]carbamoyl]benzoic acid
PubChem CID143636410
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-[[3-[(3,4-dimethylanilino)-hydroxymethyl]phenyl]carbamoyl]benzoic acid
SMILESCc1ccc(NC(O)c2cccc(NC(=O)c3ccccc3C(=O)O)c2)cc1C
InChIInChI=1S/C23H22N2O4/c1-14-10-11-18(12-15(14)2)24-21(26)16-6-5-7-17(13-16)25-22(27)19-8-3-4-9-20(19)23(28)29/h3-13,21,24,26H,1-2H3,(H,25,27)(H,28,29)
InChIKeyWRUFAEPZSNWHEP-UHFFFAOYSA-N
XLogP4.36
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-2,3-dimethylbenzamide
CID 26593883
4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 15943706
2-benzoyl-N-[3-(1-hydroxyethyl)phenyl]benzamide
CID 11841462
2-[(3-acetyl-4-chlorophenyl)carbamoyl]benzoic acid
CID 85472718
5-[(2-hydroxybenzoyl)amino]-2-methylbenzoic acid
CID 63654708
3-[[3-(1-hydroxyhexyl)phenyl]carbamoyl]-2-methylbenzoic acid
CID 70503675
N-[3-(1-aminoethyl)phenyl]-2-methylbenzamide
CID 16788845
N-(3,4-dimethylphenyl)-2-propan-2-ylsulfanylbenzamide
CID 9179609
(2R)-2-(3,4-dimethylanilino)-2-phenylacetic acid
CID 7148217
2-[(3-ethoxyphenyl)carbamoyl]benzoic acid
CID 17098079
N-(3,4-dimethylphenyl)-2,4,5-trimethylbenzamide
CID 100707473
2-[[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]carbamoyl]benzoic acid
CID 3306874

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,4-dimethylanilino)-hydroxymethyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[(3,4-dimethylanilino)-hydroxymethyl]phenyl]carbamoyl]benzoic acid (CID 143636410) is 2-[[3-[(3,4-dimethylanilino)-hydroxymethyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[(3,4-dimethylanilino)-hydroxymethyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[(3,4-dimethylanilino)-hydroxymethyl]phenyl]carbamoyl]benzoic acid is Cc1ccc(NC(O)c2cccc(NC(=O)c3ccccc3C(=O)O)c2)cc1C.
What is the InChIKey of 2-[[3-[(3,4-dimethylanilino)-hydroxymethyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is WRUFAEPZSNWHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-14-10-11-18(12-15(14)2)24-21(26)16-6-5-7-17(13-16)25-22(27)19-8-3-4-9-20(19)23(28)29/h3-13,21,24,26H,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 2-[[3-[(3,4-dimethylanilino)-hydroxymethyl]phenyl]carbamoyl]benzoic acid?
2-[[3-[(3,4-dimethylanilino)-hydroxymethyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 390.44 g/mol, XLogP of 4.36, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3,4-dimethylanilino)-hydroxymethyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 143636410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).