2-[4-[bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid

C29H31N3O3 — CID 121469136

IUPAC2-[4-[bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(CC2CC2)CC2CC2)cc1
InChIInChI=1S/C29H31N3O3/c1-19-6-13-23(14-7-19)30-29(35)31-26-16-22(24-4-2-3-5-25(24)28(33)34)12-15-27(26)32(17-20-8-9-20)18-21-10-11-21/h2-7,12-16,20-21H,8-11,17-18H2,1H3,(H,33,34)(H2,30,31,35)
InChIKeyUJSYUVDJYGXNBF-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.63
Rot. Bonds9

About 2-[4-[bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid

2-[4-[bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid (PubChem CID 121469136) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[4-[bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
PubChem CID121469136
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name2-[4-[bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(CC2CC2)CC2CC2)cc1
InChIInChI=1S/C29H31N3O3/c1-19-6-13-23(14-7-19)30-29(35)31-26-16-22(24-4-2-3-5-25(24)28(33)34)12-15-27(26)32(17-20-8-9-20)18-21-10-11-21/h2-7,12-16,20-21H,8-11,17-18H2,1H3,(H,33,34)(H2,30,31,35)
InChIKeyUJSYUVDJYGXNBF-UHFFFAOYSA-N
XLogP6.63
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The IUPAC name of 2-[4-[bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid (CID 121469136) is 2-[4-[bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid is Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(CC2CC2)CC2CC2)cc1.
What is the InChIKey of 2-[4-[bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The InChIKey is UJSYUVDJYGXNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-19-6-13-23(14-7-19)30-29(35)31-26-16-22(24-4-2-3-5-25(24)28(33)34)12-15-27(26)32(17-20-8-9-20)18-21-10-11-21/h2-7,12-16,20-21H,8-11,17-18H2,1H3,(H,33,34)(H2,30,31,35).
What are the key properties of 2-[4-[bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
2-[4-[bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid has a molecular weight of 469.59 g/mol, XLogP of 6.63, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid is sourced from PubChem (CID 121469136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).