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

C29H33N3O3 — CID 121469257

IUPAC2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(CC(C)C)C2CCC2)cc1
InChIInChI=1S/C29H33N3O3/c1-19(2)18-32(23-7-6-8-23)27-16-13-21(24-9-4-5-10-25(24)28(33)34)17-26(27)31-29(35)30-22-14-11-20(3)12-15-22/h4-5,9-17,19,23H,6-8,18H2,1-3H3,(H,33,34)(H2,30,31,35)
InChIKeyMUSAMFDKBIGYNR-UHFFFAOYSA-N
MW471.60 g/mol
LogP7.02
Rot. Bonds8

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

2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid (PubChem CID 121469257) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
PubChem CID121469257
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(CC(C)C)C2CCC2)cc1
InChIInChI=1S/C29H33N3O3/c1-19(2)18-32(23-7-6-8-23)27-16-13-21(24-9-4-5-10-25(24)28(33)34)17-26(27)31-29(35)30-22-14-11-20(3)12-15-22/h4-5,9-17,19,23H,6-8,18H2,1-3H3,(H,33,34)(H2,30,31,35)
InChIKeyMUSAMFDKBIGYNR-UHFFFAOYSA-N
XLogP7.02
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-[2-(dihydroxymethyl)phenyl]-2-[2-methylpropyl(oxan-4-yl)amino]phenyl]-3-(4-methylphenyl)urea
CID 130409660
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
CID 121474515
2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094
2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid
CID 126722149
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid
CID 135172240
1-[2-[cyclopentyl(propyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469018
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
CID 126722312
1-[2-[cyclohexyl(methyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121469244
(E)-3-[4-[(1,1-dioxothian-4-yl)-(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pent-2-enoic acid
CID 130320618
1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea
CID 144800454
1-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]pyrrole-2-carboxylic acid
CID 149028611
5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid
CID 121469140

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The IUPAC name of 2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid (CID 121469257) is 2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid is Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(CC(C)C)C2CCC2)cc1.
What is the InChIKey of 2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
The InChIKey is MUSAMFDKBIGYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-19(2)18-32(23-7-6-8-23)27-16-13-21(24-9-4-5-10-25(24)28(33)34)17-26(27)31-29(35)30-22-14-11-20(3)12-15-22/h4-5,9-17,19,23H,6-8,18H2,1-3H3,(H,33,34)(H2,30,31,35).
What are the key properties of 2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid?
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid has a molecular weight of 471.60 g/mol, XLogP of 7.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid is sourced from PubChem (CID 121469257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).