1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine

C18H16INO2 — CID 126217700

IUPAC1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine
SMILESC#CCOc1c(I)cc(/C=N/c2ccccc2C)cc1OC
InChIInChI=1S/C18H16INO2/c1-4-9-22-18-15(19)10-14(11-17(18)21-3)12-20-16-8-6-5-7-13(16)2/h1,5-8,10-12H,9H2,2-3H3/b20-12+
InChIKeyNWITZBNBEWOWDS-UDWIEESQSA-N
MW405.24 g/mol
LogP4.37
Rot. Bonds5

About 1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine

1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine (PubChem CID 126217700) has the molecular formula C18H16INO2 and a molecular weight of 405.24 g/mol. Its IUPAC name is 1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine.

Molecular Properties

Compound Name1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine
PubChem CID126217700
Molecular FormulaC18H16INO2
Molecular Weight405.24 g/mol
Exact Mass405.02
IUPAC Name1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine
SMILESC#CCOc1c(I)cc(/C=N/c2ccccc2C)cc1OC
InChIInChI=1S/C18H16INO2/c1-4-9-22-18-15(19)10-14(11-17(18)21-3)12-20-16-8-6-5-7-13(16)2/h1,5-8,10-12H,9H2,2-3H3/b20-12+
InChIKeyNWITZBNBEWOWDS-UDWIEESQSA-N
XLogP4.37
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methanimine
CID 126215520
N-(3-chloro-2-methylphenyl)-1-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methanimine
CID 126221318
1-[4-(2,4-dinitrophenoxy)-3-iodo-5-methoxyphenyl]-N-(2-methylphenyl)methanimine
CID 126216677
1-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-methylphenyl)methanimine
CID 126224885
N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126119758
1-(3,4-dimethoxyphenyl)-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]methanamine
CID 133169194
N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 5204637
N-(2,4-dimethylphenyl)-1-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methanimine
CID 126219375
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148451
1-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine
CID 126208248
N-(5-chloro-2-methylphenyl)-1-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methanimine
CID 126219624
2-[4-[(2,5-dimethylphenyl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 126206250

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine?
The IUPAC name of 1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine (CID 126217700) is 1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine.
What is the SMILES notation for 1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine?
The canonical SMILES for 1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine is C#CCOc1c(I)cc(/C=N/c2ccccc2C)cc1OC.
What is the InChIKey of 1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine?
The InChIKey is NWITZBNBEWOWDS-UDWIEESQSA-N. The full InChI is InChI=1S/C18H16INO2/c1-4-9-22-18-15(19)10-14(11-17(18)21-3)12-20-16-8-6-5-7-13(16)2/h1,5-8,10-12H,9H2,2-3H3/b20-12+.
What are the key properties of 1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine?
1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine has a molecular weight of 405.24 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)methanimine is sourced from PubChem (CID 126217700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).