4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid

C23H30N2O3 — CID 53052961

IUPAC4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid
SMILESCc1cccc(C(=O)Nc2cc(C(=O)O)ccc2N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C23H30N2O3/c1-15(2)13-25(14-16(3)4)21-10-9-19(23(27)28)12-20(21)24-22(26)18-8-6-7-17(5)11-18/h6-12,15-16H,13-14H2,1-5H3,(H,24,26)(H,27,28)
InChIKeyYNMRLOJVQLPARM-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.06
Rot. Bonds8

About 4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid

4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid (PubChem CID 53052961) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid
PubChem CID53052961
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid
SMILESCc1cccc(C(=O)Nc2cc(C(=O)O)ccc2N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C23H30N2O3/c1-15(2)13-25(14-16(3)4)21-10-9-19(23(27)28)12-20(21)24-22(26)18-8-6-7-17(5)11-18/h6-12,15-16H,13-14H2,1-5H3,(H,24,26)(H,27,28)
InChIKeyYNMRLOJVQLPARM-UHFFFAOYSA-N
XLogP5.06
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 50767012
4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid
CID 53052986
4-[benzyl(methyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid
CID 53052954
4-chloro-3-[(3-methylbenzoyl)amino]-N-(3-methylbutyl)benzamide
CID 1020096
3-methylbenzoic acid
CID 7418
N-[5-chloro-2-(dimethylamino)phenyl]-3-methylbenzamide
CID 55336201
3-[(2-chlorobenzoyl)amino]-4-(diethylamino)benzoic acid
CID 53052827
4-hydroxy-3-[(3-methylbenzoyl)amino]benzamide
CID 70334005
3-benzamido-4-[benzyl(methyl)amino]benzoic acid
CID 53053003
N-[2-hydroxy-5-[4-hydroxy-3-[(3-methylbenzoyl)amino]benzoyl]phenyl]-3-methylbenzamide
CID 139492461
3-[(2-hydroxy-5-methylphenyl)carbamoyl]benzoic acid
CID 75465271
3-[(2-propan-2-ylphenyl)carbamoyl]benzoic acid
CID 43452749

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid (CID 53052961) is 4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid is Cc1cccc(C(=O)Nc2cc(C(=O)O)ccc2N(CC(C)C)CC(C)C)c1.
What is the InChIKey of 4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid?
The InChIKey is YNMRLOJVQLPARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-15(2)13-25(14-16(3)4)21-10-9-19(23(27)28)12-20(21)24-22(26)18-8-6-7-17(5)11-18/h6-12,15-16H,13-14H2,1-5H3,(H,24,26)(H,27,28).
What are the key properties of 4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid?
4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid has a molecular weight of 382.50 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 53052961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).