5-(dimethylamino)-2-[[4-(dimethylamino)phenyl]-[4-[(4-ethylphenyl)methylamino]phenyl]methyl]benzoic acid

C33H37N3O2 — CID 57036967

IUPAC5-(dimethylamino)-2-[[4-(dimethylamino)phenyl]-[4-[(4-ethylphenyl)methylamino]phenyl]methyl]benzoic acid
SMILESCCc1ccc(CNc2ccc(C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C33H37N3O2/c1-6-23-7-9-24(10-8-23)22-34-27-15-11-25(12-16-27)32(26-13-17-28(18-14-26)35(2)3)30-20-19-29(36(4)5)21-31(30)33(37)38/h7-21,32,34H,6,22H2,1-5H3,(H,37,38)
InChIKeyJHZMDLZWJRANIG-UHFFFAOYSA-N
MW507.68 g/mol
LogP6.87
Rot. Bonds10

About 5-(dimethylamino)-2-[[4-(dimethylamino)phenyl]-[4-[(4-ethylphenyl)methylamino]phenyl]methyl]benzoic acid

5-(dimethylamino)-2-[[4-(dimethylamino)phenyl]-[4-[(4-ethylphenyl)methylamino]phenyl]methyl]benzoic acid (PubChem CID 57036967) has the molecular formula C33H37N3O2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 5-(dimethylamino)-2-[[4-(dimethylamino)phenyl]-[4-[(4-ethylphenyl)methylamino]phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name5-(dimethylamino)-2-[[4-(dimethylamino)phenyl]-[4-[(4-ethylphenyl)methylamino]phenyl]methyl]benzoic acid
PubChem CID57036967
Molecular FormulaC33H37N3O2
Molecular Weight507.68 g/mol
Exact Mass507.29
IUPAC Name5-(dimethylamino)-2-[[4-(dimethylamino)phenyl]-[4-[(4-ethylphenyl)methylamino]phenyl]methyl]benzoic acid
SMILESCCc1ccc(CNc2ccc(C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C33H37N3O2/c1-6-23-7-9-24(10-8-23)22-34-27-15-11-25(12-16-27)32(26-13-17-28(18-14-26)35(2)3)30-20-19-29(36(4)5)21-31(30)33(37)38/h7-21,32,34H,6,22H2,1-5H3,(H,37,38)
InChIKeyJHZMDLZWJRANIG-UHFFFAOYSA-N
XLogP6.87
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

Tamibarotene
CID 108143
Cay10583
CID 51529932
3-(4-[(3,5-Dimethylphenyl)amino]-2-{[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl}phenyl)propanoic acid
CID 10413147
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(3-methylphenyl)amino]phenyl}propanoic acid
CID 46887240
4-methyl-2-[2-[(1S,2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]cyclopentyl]ethyl]benzoic acid
CID 132055288
2'-[(3-Acetylphenyl)carbamoyl]biphenyl-2-carboxylic acid
CID 1379010
3-[(4-Biphenylylcarbonyl)amino]-2-methylbenzoic acid
CID 2953735
4-(2,2-Dimethyl-4-oxo-1,2,3,4,5,6-hexahydrobenzo[a]phenanthridin-5-yl)benzoic acid
CID 2927618
2'-({3-[(2-Methylpropyl)carbamoyl]phenyl}carbamoyl)biphenyl-2-carboxylic acid
CID 3353161
3-[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylphenyl]benzoic acid
CID 10022561
4-[(3,4-Diethylphenyl)carbamoyl]benzoic acid
CID 10357272
Benzoic acid, 4-[[[3-(1-methylethyl)phenyl]amino]carbonyl]-
CID 10379087

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-[[4-(dimethylamino)phenyl]-[4-[(4-ethylphenyl)methylamino]phenyl]methyl]benzoic acid?
The IUPAC name of 5-(dimethylamino)-2-[[4-(dimethylamino)phenyl]-[4-[(4-ethylphenyl)methylamino]phenyl]methyl]benzoic acid (CID 57036967) is 5-(dimethylamino)-2-[[4-(dimethylamino)phenyl]-[4-[(4-ethylphenyl)methylamino]phenyl]methyl]benzoic acid.
What is the SMILES notation for 5-(dimethylamino)-2-[[4-(dimethylamino)phenyl]-[4-[(4-ethylphenyl)methylamino]phenyl]methyl]benzoic acid?
The canonical SMILES for 5-(dimethylamino)-2-[[4-(dimethylamino)phenyl]-[4-[(4-ethylphenyl)methylamino]phenyl]methyl]benzoic acid is CCc1ccc(CNc2ccc(C(c3ccc(N(C)C)cc3)c3ccc(N(C)C)cc3C(=O)O)cc2)cc1.
What is the InChIKey of 5-(dimethylamino)-2-[[4-(dimethylamino)phenyl]-[4-[(4-ethylphenyl)methylamino]phenyl]methyl]benzoic acid?
The InChIKey is JHZMDLZWJRANIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O2/c1-6-23-7-9-24(10-8-23)22-34-27-15-11-25(12-16-27)32(26-13-17-28(18-14-26)35(2)3)30-20-19-29(36(4)5)21-31(30)33(37)38/h7-21,32,34H,6,22H2,1-5H3,(H,37,38).
What are the key properties of 5-(dimethylamino)-2-[[4-(dimethylamino)phenyl]-[4-[(4-ethylphenyl)methylamino]phenyl]methyl]benzoic acid?
5-(dimethylamino)-2-[[4-(dimethylamino)phenyl]-[4-[(4-ethylphenyl)methylamino]phenyl]methyl]benzoic acid has a molecular weight of 507.68 g/mol, XLogP of 6.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-[[4-(dimethylamino)phenyl]-[4-[(4-ethylphenyl)methylamino]phenyl]methyl]benzoic acid is sourced from PubChem (CID 57036967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).