N-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

C23H22ClIN2O3 — CID 133169121

IUPACN-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CN/N=C/c2cc(Cl)ccc2OCc2ccc(I)cc2)cc1OC
InChIInChI=1S/C23H22ClIN2O3/c1-28-22-9-5-17(11-23(22)29-2)13-26-27-14-18-12-19(24)6-10-21(18)30-15-16-3-7-20(25)8-4-16/h3-12,14,26H,13,15H2,1-2H3/b27-14+
InChIKeyVCFKDQVCIDWULD-MZJWZYIUSA-N
MW536.80 g/mol
LogP5.66
Rot. Bonds9

About N-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine

N-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (PubChem CID 133169121) has the molecular formula C23H22ClIN2O3 and a molecular weight of 536.80 g/mol. Its IUPAC name is N-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
PubChem CID133169121
Molecular FormulaC23H22ClIN2O3
Molecular Weight536.80 g/mol
Exact Mass536.04
IUPAC NameN-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc(CN/N=C/c2cc(Cl)ccc2OCc2ccc(I)cc2)cc1OC
InChIInChI=1S/C23H22ClIN2O3/c1-28-22-9-5-17(11-23(22)29-2)13-26-27-14-18-12-19(24)6-10-21(18)30-15-16-3-7-20(25)8-4-16/h3-12,14,26H,13,15H2,1-2H3/b27-14+
InChIKeyVCFKDQVCIDWULD-MZJWZYIUSA-N
XLogP5.66
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.80
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148134
N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245918
N-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060225
4-[[2-[(Z)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 92658404
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945184
4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126332446
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945077
N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 92658375
1-(3,4-dimethoxyphenyl)-N-[(Z)-(2-propoxyphenyl)methylideneamino]methanamine
CID 92658395
N-[(E)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169076
N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169061
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99944987

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The IUPAC name of N-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine (CID 133169121) is N-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine.
What is the SMILES notation for N-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The canonical SMILES for N-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is COc1ccc(CN/N=C/c2cc(Cl)ccc2OCc2ccc(I)cc2)cc1OC.
What is the InChIKey of N-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
The InChIKey is VCFKDQVCIDWULD-MZJWZYIUSA-N. The full InChI is InChI=1S/C23H22ClIN2O3/c1-28-22-9-5-17(11-23(22)29-2)13-26-27-14-18-12-19(24)6-10-21(18)30-15-16-3-7-20(25)8-4-16/h3-12,14,26H,13,15H2,1-2H3/b27-14+.
What are the key properties of N-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine?
N-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine has a molecular weight of 536.80 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine is sourced from PubChem (CID 133169121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).