N-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline

C23H21Cl3N2O2 — CID 110840998

IUPACN-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline
SMILESCOc1cc(C=NNc2ccc(C)c(C)c2)ccc1OCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C23H21Cl3N2O2/c1-14-4-6-17(10-15(14)2)28-27-12-16-5-9-21(22(11-16)29-3)30-13-18-19(24)7-8-20(25)23(18)26/h4-12,28H,13H2,1-3H3
InChIKeyYTUFRWJRTIKMEZ-UHFFFAOYSA-N
MW463.79 g/mol
LogP7.30
Rot. Bonds7

About N-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline

N-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline (PubChem CID 110840998) has the molecular formula C23H21Cl3N2O2 and a molecular weight of 463.79 g/mol. Its IUPAC name is N-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline
PubChem CID110840998
Molecular FormulaC23H21Cl3N2O2
Molecular Weight463.79 g/mol
Exact Mass462.07
IUPAC NameN-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline
SMILESCOc1cc(C=NNc2ccc(C)c(C)c2)ccc1OCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C23H21Cl3N2O2/c1-14-4-6-17(10-15(14)2)28-27-12-16-5-9-21(22(11-16)29-3)30-13-18-19(24)7-8-20(25)23(18)26/h4-12,28H,13H2,1-3H3
InChIKeyYTUFRWJRTIKMEZ-UHFFFAOYSA-N
XLogP7.30
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.79
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethylaniline
CID 110841045
1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 4081572
3,4-dichloro-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110840463
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3,4-dimethylaniline
CID 110841046
3-chloro-N-[(E)-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylaniline
CID 110506478
N-[(E)-[3-ethoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 110340085
3-chloro-N-[[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-methylaniline
CID 110842449
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110340184
4-chloro-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110506064
3-chloro-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505280
4-[[4-[(E)-[(3,4-dichlorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 19656131
2-[4-[[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 110842433

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline?
The IUPAC name of N-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline (CID 110840998) is N-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline.
What is the SMILES notation for N-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline?
The canonical SMILES for N-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline is COc1cc(C=NNc2ccc(C)c(C)c2)ccc1OCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of N-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline?
The InChIKey is YTUFRWJRTIKMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N2O2/c1-14-4-6-17(10-15(14)2)28-27-12-16-5-9-21(22(11-16)29-3)30-13-18-19(24)7-8-20(25)23(18)26/h4-12,28H,13H2,1-3H3.
What are the key properties of N-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline?
N-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline has a molecular weight of 463.79 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethylaniline is sourced from PubChem (CID 110840998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).