2-methoxy-N-[(E)-1-[4-[4-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]phenyl]phenyl]ethylideneamino]aniline

C31H31N3O — CID 172975856

IUPAC2-methoxy-N-[(E)-1-[4-[4-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]phenyl]phenyl]ethylideneamino]aniline
SMILESCOc1ccccc1N/N=C(\C)c1ccc(-c2ccc(/C(C)=N/Cc3ccccc3C)cc2)cc1
InChIInChI=1S/C31H31N3O/c1-22-9-5-6-10-29(22)21-32-23(2)25-13-17-27(18-14-25)28-19-15-26(16-20-28)24(3)33-34-30-11-7-8-12-31(30)35-4/h5-20,34H,21H2,1-4H3/b32-23+,33-24+
InChIKeyMQVFVXTWJBUKIF-GRSDYBEUSA-N
MW461.61 g/mol
LogP7.52
Rot. Bonds8

About 2-methoxy-N-[(E)-1-[4-[4-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]phenyl]phenyl]ethylideneamino]aniline

2-methoxy-N-[(E)-1-[4-[4-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]phenyl]phenyl]ethylideneamino]aniline (PubChem CID 172975856) has the molecular formula C31H31N3O and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-methoxy-N-[(E)-1-[4-[4-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]phenyl]phenyl]ethylideneamino]aniline.

Molecular Properties

Compound Name2-methoxy-N-[(E)-1-[4-[4-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]phenyl]phenyl]ethylideneamino]aniline
PubChem CID172975856
Molecular FormulaC31H31N3O
Molecular Weight461.61 g/mol
Exact Mass461.25
IUPAC Name2-methoxy-N-[(E)-1-[4-[4-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]phenyl]phenyl]ethylideneamino]aniline
SMILESCOc1ccccc1N/N=C(\C)c1ccc(-c2ccc(/C(C)=N/Cc3ccccc3C)cc2)cc1
InChIInChI=1S/C31H31N3O/c1-22-9-5-6-10-29(22)21-32-23(2)25-13-17-27(18-14-25)28-19-15-26(16-20-28)24(3)33-34-30-11-7-8-12-31(30)35-4/h5-20,34H,21H2,1-4H3/b32-23+,33-24+
InChIKeyMQVFVXTWJBUKIF-GRSDYBEUSA-N
XLogP7.52
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-2-methylaniline
CID 9014681
2-methoxy-N-(pentan-3-ylideneamino)aniline
CID 154461263
2-methoxy-N-(1-phenylpropylideneamino)aniline
CID 4990913
2-methoxy-N-[(E)-1-phenylpropylideneamino]aniline
CID 6242685
1-(2-methoxyphenyl)-3-[1-(4-phenylphenyl)ethylideneamino]thiourea
CID 4083793
ethyl 2-[(2-methoxyphenyl)hydrazinylidene]propanoate
CID 85436397
2-chloro-N-[1-(4-methoxyphenyl)ethylideneamino]aniline
CID 84921584
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245826
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2-methoxyanilino)acetamide
CID 5427879
2-methoxy-N-[(2-methylphenyl)methyl]-5-phenylaniline
CID 2846564
2-methoxy-N-[(Z)-1-(4-methylphenyl)ethylideneamino]benzamide
CID 6152790
N-[2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111359272

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(E)-1-[4-[4-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]phenyl]phenyl]ethylideneamino]aniline?
The IUPAC name of 2-methoxy-N-[(E)-1-[4-[4-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]phenyl]phenyl]ethylideneamino]aniline (CID 172975856) is 2-methoxy-N-[(E)-1-[4-[4-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]phenyl]phenyl]ethylideneamino]aniline.
What is the SMILES notation for 2-methoxy-N-[(E)-1-[4-[4-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]phenyl]phenyl]ethylideneamino]aniline?
The canonical SMILES for 2-methoxy-N-[(E)-1-[4-[4-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]phenyl]phenyl]ethylideneamino]aniline is COc1ccccc1N/N=C(\C)c1ccc(-c2ccc(/C(C)=N/Cc3ccccc3C)cc2)cc1.
What is the InChIKey of 2-methoxy-N-[(E)-1-[4-[4-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]phenyl]phenyl]ethylideneamino]aniline?
The InChIKey is MQVFVXTWJBUKIF-GRSDYBEUSA-N. The full InChI is InChI=1S/C31H31N3O/c1-22-9-5-6-10-29(22)21-32-23(2)25-13-17-27(18-14-25)28-19-15-26(16-20-28)24(3)33-34-30-11-7-8-12-31(30)35-4/h5-20,34H,21H2,1-4H3/b32-23+,33-24+.
What are the key properties of 2-methoxy-N-[(E)-1-[4-[4-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]phenyl]phenyl]ethylideneamino]aniline?
2-methoxy-N-[(E)-1-[4-[4-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]phenyl]phenyl]ethylideneamino]aniline has a molecular weight of 461.61 g/mol, XLogP of 7.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(E)-1-[4-[4-[C-methyl-N-[(2-methylphenyl)methyl]carbonimidoyl]phenyl]phenyl]ethylideneamino]aniline is sourced from PubChem (CID 172975856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).