[5-[(1S)-1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl] methanimidate

C32H34N2O2 — CID 59119416

IUPAC[5-[(1S)-1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl] methanimidate
SMILES[H]/N=C/Oc1cc([C@@H](O)CCCCc2ccc(Nc3ccc(C)c(-c4ccccc4)c3)cc2)ccc1C
InChIInChI=1S/C32H34N2O2/c1-23-13-17-29(21-30(23)26-9-4-3-5-10-26)34-28-18-14-25(15-19-28)8-6-7-11-31(35)27-16-12-24(2)32(20-27)36-22-33/h3-5,9-10,12-22,31,33-35H,6-8,11H2,1-2H3/b33-22+/t31-/m0/s1
InChIKeyNBXHQQUGAVPUGU-DSWPHNCVSA-N
MW478.64 g/mol
LogP8.15
Rot. Bonds11

About [5-[(1S)-1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl] methanimidate

[5-[(1S)-1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl] methanimidate (PubChem CID 59119416) has the molecular formula C32H34N2O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is [5-[(1S)-1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl] methanimidate.

Molecular Properties

Compound Name[5-[(1S)-1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl] methanimidate
PubChem CID59119416
Molecular FormulaC32H34N2O2
Molecular Weight478.64 g/mol
Exact Mass478.26
IUPAC Name[5-[(1S)-1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl] methanimidate
SMILES[H]/N=C/Oc1cc([C@@H](O)CCCCc2ccc(Nc3ccc(C)c(-c4ccccc4)c3)cc2)ccc1C
InChIInChI=1S/C32H34N2O2/c1-23-13-17-29(21-30(23)26-9-4-3-5-10-26)34-28-18-14-25(15-19-28)8-6-7-11-31(35)27-16-12-24(2)32(20-27)36-22-33/h3-5,9-10,12-22,31,33-35H,6-8,11H2,1-2H3/b33-22+/t31-/m0/s1
InChIKeyNBXHQQUGAVPUGU-DSWPHNCVSA-N
XLogP8.15
TPSA65.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 58.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(3,4-dimethylphenyl)-5-[4-(4-methyl-3-phenylanilino)phenyl]pentan-1-ol;methane
CID 159982898
N-[5-[1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl]formamide
CID 20605115
1-[3-(hydroxymethyl)-4-methylphenyl]-5-[4-(4-methylanilino)phenyl]pentan-1-ol
CID 20605088
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide
CID 59088095
10-(4-anilinophenyl)decan-5-ol
CID 101298269
1-(4-anilinophenyl)pentadecan-8-ol
CID 101298332
17-(4-anilinophenyl)heptadecan-5-ol
CID 101298360
1-(4-anilinophenyl)octadecan-8-ol
CID 101298383
1-(4-anilinophenyl)tridecan-5-ol
CID 101298306
4-[2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10289108
1-(3,4-dimethylphenyl)-4-phenylbutan-1-ol
CID 65148452
1-(3-fluoro-4-methylphenyl)-4-phenylbutan-1-ol
CID 62608212

Frequently Asked Questions

What is the IUPAC name of [5-[(1S)-1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl] methanimidate?
The IUPAC name of [5-[(1S)-1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl] methanimidate (CID 59119416) is [5-[(1S)-1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl] methanimidate.
What is the SMILES notation for [5-[(1S)-1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl] methanimidate?
The canonical SMILES for [5-[(1S)-1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl] methanimidate is [H]/N=C/Oc1cc([C@@H](O)CCCCc2ccc(Nc3ccc(C)c(-c4ccccc4)c3)cc2)ccc1C.
What is the InChIKey of [5-[(1S)-1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl] methanimidate?
The InChIKey is NBXHQQUGAVPUGU-DSWPHNCVSA-N. The full InChI is InChI=1S/C32H34N2O2/c1-23-13-17-29(21-30(23)26-9-4-3-5-10-26)34-28-18-14-25(15-19-28)8-6-7-11-31(35)27-16-12-24(2)32(20-27)36-22-33/h3-5,9-10,12-22,31,33-35H,6-8,11H2,1-2H3/b33-22+/t31-/m0/s1.
What are the key properties of [5-[(1S)-1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl] methanimidate?
[5-[(1S)-1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl] methanimidate has a molecular weight of 478.64 g/mol, XLogP of 8.15, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1S)-1-hydroxy-5-[4-(4-methyl-3-phenylanilino)phenyl]pentyl]-2-methylphenyl] methanimidate is sourced from PubChem (CID 59119416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).