2-[4-[2-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl]phenyl]ethyl]anilino]benzoic acid

C30H32N2O2 — CID 23404641

IUPAC2-[4-[2-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl]phenyl]ethyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CCc2ccc(N3CC[C@@H]4CCCC=C4C3)cc2)cc1
InChIInChI=1S/C30H32N2O2/c33-30(34)28-7-3-4-8-29(28)31-26-15-11-22(12-16-26)9-10-23-13-17-27(18-14-23)32-20-19-24-5-1-2-6-25(24)21-32/h3-4,6-8,11-18,24,31H,1-2,5,9-10,19-21H2,(H,33,34)/t24-/m0/s1
InChIKeyFJACNEIXILOJFJ-DEOSSOPVSA-N
MW452.60 g/mol
LogP6.85
Rot. Bonds7

About 2-[4-[2-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl]phenyl]ethyl]anilino]benzoic acid

2-[4-[2-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl]phenyl]ethyl]anilino]benzoic acid (PubChem CID 23404641) has the molecular formula C30H32N2O2 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-[4-[2-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl]phenyl]ethyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl]phenyl]ethyl]anilino]benzoic acid
PubChem CID23404641
Molecular FormulaC30H32N2O2
Molecular Weight452.60 g/mol
Exact Mass452.25
IUPAC Name2-[4-[2-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl]phenyl]ethyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CCc2ccc(N3CC[C@@H]4CCCC=C4C3)cc2)cc1
InChIInChI=1S/C30H32N2O2/c33-30(34)28-7-3-4-8-29(28)31-26-15-11-22(12-16-26)9-10-23-13-17-27(18-14-23)32-20-19-24-5-1-2-6-25(24)21-32/h3-4,6-8,11-18,24,31H,1-2,5,9-10,19-21H2,(H,33,34)/t24-/m0/s1
InChIKeyFJACNEIXILOJFJ-DEOSSOPVSA-N
XLogP6.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid
CID 22269829
2-[4-[3-(2-piperidin-3-ylphenyl)propyl]anilino]benzoic acid
CID 91519380
2-(4-decylanilino)benzoic acid
CID 44539112
calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride
CID 173213625
2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269838
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269755
2-(4-hydroxyanilino)benzoic acid
CID 11593806
2-[2-(2-hydroxyethyl)anilino]benzoic acid
CID 10956213
2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid
CID 22269764
2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid
CID 174453646
2-anilino-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]benzamide
CID 60579710

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl]phenyl]ethyl]anilino]benzoic acid?
The IUPAC name of 2-[4-[2-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl]phenyl]ethyl]anilino]benzoic acid (CID 23404641) is 2-[4-[2-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl]phenyl]ethyl]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl]phenyl]ethyl]anilino]benzoic acid?
The canonical SMILES for 2-[4-[2-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl]phenyl]ethyl]anilino]benzoic acid is O=C(O)c1ccccc1Nc1ccc(CCc2ccc(N3CC[C@@H]4CCCC=C4C3)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl]phenyl]ethyl]anilino]benzoic acid?
The InChIKey is FJACNEIXILOJFJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H32N2O2/c33-30(34)28-7-3-4-8-29(28)31-26-15-11-22(12-16-26)9-10-23-13-17-27(18-14-23)32-20-19-24-5-1-2-6-25(24)21-32/h3-4,6-8,11-18,24,31H,1-2,5,9-10,19-21H2,(H,33,34)/t24-/m0/s1.
What are the key properties of 2-[4-[2-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl]phenyl]ethyl]anilino]benzoic acid?
2-[4-[2-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl]phenyl]ethyl]anilino]benzoic acid has a molecular weight of 452.60 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[(4aS)-3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl]phenyl]ethyl]anilino]benzoic acid is sourced from PubChem (CID 23404641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).