N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide

C26H23IN4O5 — CID 3504760

IUPACN'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
SMILESCOc1ccccc1NC(=O)CC(=O)NN=Cc1cc(I)c(OCc2ccccc2C#N)c(OC)c1
InChIInChI=1S/C26H23IN4O5/c1-34-22-10-6-5-9-21(22)30-24(32)13-25(33)31-29-15-17-11-20(27)26(23(12-17)35-2)36-16-19-8-4-3-7-18(19)14-28/h3-12,15H,13,16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyBSYULKSZIQMYQL-UHFFFAOYSA-N
MW598.40 g/mol
LogP4.24
Rot. Bonds10

About N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide

N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide (PubChem CID 3504760) has the molecular formula C26H23IN4O5 and a molecular weight of 598.40 g/mol. Its IUPAC name is N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
PubChem CID3504760
Molecular FormulaC26H23IN4O5
Molecular Weight598.40 g/mol
Exact Mass598.07
IUPAC NameN'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
SMILESCOc1ccccc1NC(=O)CC(=O)NN=Cc1cc(I)c(OCc2ccccc2C#N)c(OC)c1
InChIInChI=1S/C26H23IN4O5/c1-34-22-10-6-5-9-21(22)30-24(32)13-25(33)31-29-15-17-11-20(27)26(23(12-17)35-2)36-16-19-8-4-3-7-18(19)14-28/h3-12,15H,13,16H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyBSYULKSZIQMYQL-UHFFFAOYSA-N
XLogP4.24
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.40
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 4015563
[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]urea
CID 4669471
N-[(Z)-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126373656
N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 3475732
2-[(4E)-4-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 126251179
N-[(E)-[4-[(2-cyanophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126261424
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126253275
N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-phenylbutanediamide
CID 4039203
2-[[2-iodo-6-methoxy-4-[(E)-1,2,4-triazol-4-yliminomethyl]phenoxy]methyl]benzonitrile
CID 5348924
N-(2-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]propanediamide
CID 5253284
N'-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 5009652
ethyl (E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 1105513

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide?
The IUPAC name of N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide (CID 3504760) is N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide.
What is the SMILES notation for N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide?
The canonical SMILES for N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide is COc1ccccc1NC(=O)CC(=O)NN=Cc1cc(I)c(OCc2ccccc2C#N)c(OC)c1.
What is the InChIKey of N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide?
The InChIKey is BSYULKSZIQMYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23IN4O5/c1-34-22-10-6-5-9-21(22)30-24(32)13-25(33)31-29-15-17-11-20(27)26(23(12-17)35-2)36-16-19-8-4-3-7-18(19)14-28/h3-12,15H,13,16H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide?
N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide has a molecular weight of 598.40 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[(2-cyanophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide is sourced from PubChem (CID 3504760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).