3-(3,3-diphenylpropylcarbamoylamino)benzoic acid

C23H22N2O3 — CID 59729016

IUPAC3-(3,3-diphenylpropylcarbamoylamino)benzoic acid
SMILESO=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H22N2O3/c26-22(27)19-12-7-13-20(16-19)25-23(28)24-15-14-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,21H,14-15H2,(H,26,27)(H2,24,25,28)
InChIKeyKMBNSFUPPWYBSK-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.73
Rot. Bonds7

About 3-(3,3-diphenylpropylcarbamoylamino)benzoic acid

3-(3,3-diphenylpropylcarbamoylamino)benzoic acid (PubChem CID 59729016) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-(3,3-diphenylpropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-(3,3-diphenylpropylcarbamoylamino)benzoic acid
PubChem CID59729016
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name3-(3,3-diphenylpropylcarbamoylamino)benzoic acid
SMILESO=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C23H22N2O3/c26-22(27)19-12-7-13-20(16-19)25-23(28)24-15-14-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,21H,14-15H2,(H,26,27)(H2,24,25,28)
InChIKeyKMBNSFUPPWYBSK-UHFFFAOYSA-N
XLogP4.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[({4-[2-(Trifluoromethyl)phenyl]piperidin-1-yl}carbonyl)amino]benzoic acid
CID 25138295
Benzoic acid, 3-[[(methylamino)thioxomethyl]amino]-
CID 893266
4-{[3-(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}benzoic acid
CID 9981351
3-(3-Adamantan-1-yl-ureido)-benzoic acid
CID 44582455
2-[2-[[3-[3-(Aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
CID 90480064
3-{[(4-Methylphenyl)carbamoyl]amino}benzoic acid
CID 4061431
2-(2-Carboxy-vinyl)-5-[3-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-benzoylamino]-benzoic acid
CID 22098975
2-{[3-(2-Toluidinocarbonyl)anilino]carbonyl}benzoic acid
CID 1070509
S-0509
CID 9893240
3-[(Benzylcarbamothioyl)amino]benzoic acid
CID 855802
2'-[(3-Acetylphenyl)carbamoyl]biphenyl-2-carboxylic acid
CID 1379010
3,5-Bis(cinnamoylamino)benzoic acid
CID 1381033

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-diphenylpropylcarbamoylamino)benzoic acid?
The IUPAC name of 3-(3,3-diphenylpropylcarbamoylamino)benzoic acid (CID 59729016) is 3-(3,3-diphenylpropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-(3,3-diphenylpropylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-(3,3-diphenylpropylcarbamoylamino)benzoic acid is O=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3,3-diphenylpropylcarbamoylamino)benzoic acid?
The InChIKey is KMBNSFUPPWYBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c26-22(27)19-12-7-13-20(16-19)25-23(28)24-15-14-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,21H,14-15H2,(H,26,27)(H2,24,25,28).
What are the key properties of 3-(3,3-diphenylpropylcarbamoylamino)benzoic acid?
3-(3,3-diphenylpropylcarbamoylamino)benzoic acid has a molecular weight of 374.44 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-diphenylpropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 59729016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).