N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

C23H22ClIN2O3 — CID 17245650

IUPACN-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN/N=C/c1cc(I)c(OCc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C23H22ClIN2O3/c1-28-21-6-4-3-5-18(21)14-27-26-13-17-11-20(25)23(22(12-17)29-2)30-15-16-7-9-19(24)10-8-16/h3-13,27H,14-15H2,1-2H3/b26-13+
InChIKeyCCMKDPVYAQFVKZ-LGJNPRDNSA-N
MW536.80 g/mol
LogP5.66
Rot. Bonds9

About N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (PubChem CID 17245650) has the molecular formula C23H22ClIN2O3 and a molecular weight of 536.80 g/mol. Its IUPAC name is N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
PubChem CID17245650
Molecular FormulaC23H22ClIN2O3
Molecular Weight536.80 g/mol
Exact Mass536.04
IUPAC NameN-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN/N=C/c1cc(I)c(OCc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C23H22ClIN2O3/c1-28-21-6-4-3-5-18(21)14-27-26-13-17-11-20(25)23(22(12-17)29-2)30-15-16-7-9-19(24)10-8-16/h3-13,27H,14-15H2,1-2H3/b26-13+
InChIKeyCCMKDPVYAQFVKZ-LGJNPRDNSA-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-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245640
N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245653
N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245629
N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245617
N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148370
N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148134
4-[[2-chloro-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29148378
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126365368
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148451
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147588
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126197554
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245961

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The IUPAC name of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (CID 17245650) is N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The canonical SMILES for N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is COc1ccccc1CN/N=C/c1cc(I)c(OCc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The InChIKey is CCMKDPVYAQFVKZ-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H22ClIN2O3/c1-28-21-6-4-3-5-18(21)14-27-26-13-17-11-20(25)23(22(12-17)29-2)30-15-16-7-9-19(24)10-8-16/h3-13,27H,14-15H2,1-2H3/b26-13+.
What are the key properties of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)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)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is sourced from PubChem (CID 17245650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).