2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid

C30H33N3O3 — CID 126722149

IUPAC2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid
SMILESCC(C)CN(c1ccc(-c2ccccc2C(=O)O)cc1Nc1nc2ccccc2o1)C1CCCCC1
InChIInChI=1S/C30H33N3O3/c1-20(2)19-33(22-10-4-3-5-11-22)27-17-16-21(23-12-6-7-13-24(23)29(34)35)18-26(27)32-30-31-25-14-8-9-15-28(25)36-30/h6-9,12-18,20,22H,3-5,10-11,19H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyQVXZJRSMODQQSC-UHFFFAOYSA-N
MW483.61 g/mol
LogP7.73
Rot. Bonds8

About 2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid

2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid (PubChem CID 126722149) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid
PubChem CID126722149
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid
SMILESCC(C)CN(c1ccc(-c2ccccc2C(=O)O)cc1Nc1nc2ccccc2o1)C1CCCCC1
InChIInChI=1S/C30H33N3O3/c1-20(2)19-33(22-10-4-3-5-11-22)27-17-16-21(23-12-6-7-13-24(23)29(34)35)18-26(27)32-30-31-25-14-8-9-15-28(25)36-30/h6-9,12-18,20,22H,3-5,10-11,19H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyQVXZJRSMODQQSC-UHFFFAOYSA-N
XLogP7.73
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
CID 126722312
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
CID 135172138
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid
CID 135172240
tert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate
CID 135171943
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide
CID 135171926
4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid
CID 155556529
4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid
CID 155559057
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
CID 121474515
4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid
CID 135172275
4-[cyclopropyl(2-methylpropyl)amino]quinoline-2-carboxylic acid
CID 63537181
N-[2-[cyclohexyl(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 121349460

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid (CID 126722149) is 2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid is CC(C)CN(c1ccc(-c2ccccc2C(=O)O)cc1Nc1nc2ccccc2o1)C1CCCCC1.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid?
The InChIKey is QVXZJRSMODQQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-20(2)19-33(22-10-4-3-5-11-22)27-17-16-21(23-12-6-7-13-24(23)29(34)35)18-26(27)32-30-31-25-14-8-9-15-28(25)36-30/h6-9,12-18,20,22H,3-5,10-11,19H2,1-2H3,(H,31,32)(H,34,35).
What are the key properties of 2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid?
2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid has a molecular weight of 483.61 g/mol, XLogP of 7.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid is sourced from PubChem (CID 126722149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).