2-[4-(2-tert-butylanilino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid

C31H31N3O3 — CID 121469247

IUPAC2-[4-(2-tert-butylanilino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2Nc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C31H31N3O3/c1-20-13-16-22(17-14-20)32-30(37)34-28-19-21(23-9-5-6-10-24(23)29(35)36)15-18-27(28)33-26-12-8-7-11-25(26)31(2,3)4/h5-19,33H,1-4H3,(H,35,36)(H2,32,34,37)
InChIKeyMUZZLRXXSHMNFM-UHFFFAOYSA-N
MW493.61 g/mol
LogP8.05
Rot. Bonds6

About 2-[4-(2-tert-butylanilino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid

2-[4-(2-tert-butylanilino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid (PubChem CID 121469247) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[4-(2-tert-butylanilino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(2-tert-butylanilino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
PubChem CID121469247
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Name2-[4-(2-tert-butylanilino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2Nc2ccccc2C(C)(C)C)cc1
InChIInChI=1S/C31H31N3O3/c1-20-13-16-22(17-14-20)32-30(37)34-28-19-21(23-9-5-6-10-24(23)29(35)36)15-18-27(28)33-26-12-8-7-11-25(26)31(2,3)4/h5-19,33H,1-4H3,(H,35,36)(H2,32,34,37)
InChIKeyMUZZLRXXSHMNFM-UHFFFAOYSA-N
XLogP8.05
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 58.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-tert-butylanilino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The IUPAC name of 2-[4-(2-tert-butylanilino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid (CID 121469247) is 2-[4-(2-tert-butylanilino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-(2-tert-butylanilino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The canonical SMILES for 2-[4-(2-tert-butylanilino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid is Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2Nc2ccccc2C(C)(C)C)cc1.
What is the InChIKey of 2-[4-(2-tert-butylanilino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The InChIKey is MUZZLRXXSHMNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-20-13-16-22(17-14-20)32-30(37)34-28-19-21(23-9-5-6-10-24(23)29(35)36)15-18-27(28)33-26-12-8-7-11-25(26)31(2,3)4/h5-19,33H,1-4H3,(H,35,36)(H2,32,34,37).
What are the key properties of 2-[4-(2-tert-butylanilino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
2-[4-(2-tert-butylanilino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid has a molecular weight of 493.61 g/mol, XLogP of 8.05, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-tert-butylanilino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid is sourced from PubChem (CID 121469247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).