2-[3-[(4-methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid

C28H33N3O3 — CID 121469000

IUPAC2-[3-[(4-methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(CC(C)C)C(C)C)cc1
InChIInChI=1S/C28H33N3O3/c1-18(2)17-31(19(3)4)26-15-12-21(23-8-6-7-9-24(23)27(32)33)16-25(26)30-28(34)29-22-13-10-20(5)11-14-22/h6-16,18-19H,17H2,1-5H3,(H,32,33)(H2,29,30,34)
InChIKeyGMSHEWBADIYUBX-UHFFFAOYSA-N
MW459.59 g/mol
LogP6.88
Rot. Bonds8

About 2-[3-[(4-methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid

2-[3-[(4-methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid (PubChem CID 121469000) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid
PubChem CID121469000
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name2-[3-[(4-methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(CC(C)C)C(C)C)cc1
InChIInChI=1S/C28H33N3O3/c1-18(2)17-31(19(3)4)26-15-12-21(23-8-6-7-9-24(23)27(32)33)16-25(26)30-28(34)29-22-13-10-20(5)11-14-22/h6-16,18-19H,17H2,1-5H3,(H,32,33)(H2,29,30,34)
InChIKeyGMSHEWBADIYUBX-UHFFFAOYSA-N
XLogP6.88
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-((2-((2-Carboxybenzoyl)amino)anilino)carbonyl)benzoic acid
CID 1011264
4-{[3-(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}benzoic acid
CID 9981351
Ido-IN-4
CID 118676157
2'-({3-[(2-Methylpropyl)carbamoyl]phenyl}carbamoyl)biphenyl-2-carboxylic acid
CID 3353161
3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid
CID 10022561
2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-(3-phenyl-ureido)-benzoic acid
CID 10983419
4-[(3-Amino-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]benzoic acid
CID 14186452
4-[4-[[6-[(Dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]benzoic acid
CID 21939881
4-(((3-((2-(4-Benzylphenylamino)-2-oxoethyl)(methyl)amino)propyl)(methyl)amino)methyl)benzoic acid
CID 44567704
4'-(Diisobutylamino)-3'-(3-(p-tolyl)ureido)-[1,1'-biphenyl]-2-carboxylic acid
CID 117927580
2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469056
2-[4-[Bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid?
The IUPAC name of 2-[3-[(4-methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid (CID 121469000) is 2-[3-[(4-methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid.
What is the SMILES notation for 2-[3-[(4-methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid?
The canonical SMILES for 2-[3-[(4-methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid is Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(CC(C)C)C(C)C)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid?
The InChIKey is GMSHEWBADIYUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-18(2)17-31(19(3)4)26-15-12-21(23-8-6-7-9-24(23)27(32)33)16-25(26)30-28(34)29-22-13-10-20(5)11-14-22/h6-16,18-19H,17H2,1-5H3,(H,32,33)(H2,29,30,34).
What are the key properties of 2-[3-[(4-methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid?
2-[3-[(4-methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid has a molecular weight of 459.59 g/mol, XLogP of 6.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid is sourced from PubChem (CID 121469000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).