2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid

C28H33N3O3 — CID 121469025

IUPAC2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCCC(Nc1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C28H33N3O3/c1-6-25(28(3,4)5)30-23-16-13-19(21-9-7-8-10-22(21)26(32)33)17-24(23)31-27(34)29-20-14-11-18(2)12-15-20/h7-17,25,30H,6H2,1-5H3,(H,32,33)(H2,29,31,34)
InChIKeyFYUUMSQYHAVGQG-UHFFFAOYSA-N
MW459.59 g/mol
LogP7.24
Rot. Bonds7

About 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid

2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid (PubChem CID 121469025) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
PubChem CID121469025
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCCC(Nc1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C28H33N3O3/c1-6-25(28(3,4)5)30-23-16-13-19(21-9-7-8-10-22(21)26(32)33)17-24(23)31-27(34)29-20-14-11-18(2)12-15-20/h7-17,25,30H,6H2,1-5H3,(H,32,33)(H2,29,31,34)
InChIKeyFYUUMSQYHAVGQG-UHFFFAOYSA-N
XLogP7.24
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 57.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid
CID 121469072
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469292
2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094
2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid
CID 142383536
N-[4-(ethylamino)phenyl]-2-(4-methylphenyl)benzamide
CID 141052756
2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid
CID 86764315
2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid
CID 121474570
1-(2-tert-butylphenyl)-3-(4-methylphenyl)urea
CID 841120
2-[2-(4-methylanilino)-2-oxoethyl]benzoic acid
CID 12558883
2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid
CID 63549498
1-[4-(butan-2-ylamino)phenyl]-3-phenylurea
CID 112980502

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The IUPAC name of 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid (CID 121469025) is 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The canonical SMILES for 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid is CCC(Nc1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1)C(C)(C)C.
What is the InChIKey of 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The InChIKey is FYUUMSQYHAVGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-6-25(28(3,4)5)30-23-16-13-19(21-9-7-8-10-22(21)26(32)33)17-24(23)31-27(34)29-20-14-11-18(2)12-15-20/h7-17,25,30H,6H2,1-5H3,(H,32,33)(H2,29,31,34).
What are the key properties of 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid has a molecular weight of 459.59 g/mol, XLogP of 7.24, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid is sourced from PubChem (CID 121469025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).