N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide

C20H22IN3O4 — CID 3462962

IUPACN'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
SMILESCCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C20H22IN3O4/c1-4-28-20-16(21)9-14(10-17(20)27-3)12-22-24-19(26)11-18(25)23-15-7-5-13(2)6-8-15/h5-10,12H,4,11H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyONHJXTSLORPSPA-UHFFFAOYSA-N
MW495.32 g/mol
LogP3.49
Rot. Bonds8

About N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide

N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide (PubChem CID 3462962) has the molecular formula C20H22IN3O4 and a molecular weight of 495.32 g/mol. Its IUPAC name is N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
PubChem CID3462962
Molecular FormulaC20H22IN3O4
Molecular Weight495.32 g/mol
Exact Mass495.07
IUPAC NameN'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
SMILESCCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C20H22IN3O4/c1-4-28-20-16(21)9-14(10-17(20)27-3)12-22-24-19(26)11-18(25)23-15-7-5-13(2)6-8-15/h5-10,12H,4,11H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyONHJXTSLORPSPA-UHFFFAOYSA-N
XLogP3.49
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.32
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 5204637
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3929019
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 126325443
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126262323
3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126333134
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126322604
ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3312863
4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126200271
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 3934588
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3269751
N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3264941

Frequently Asked Questions

What is the IUPAC name of N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
The IUPAC name of N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide (CID 3462962) is N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide.
What is the SMILES notation for N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
The canonical SMILES for N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide is CCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc1OC.
What is the InChIKey of N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
The InChIKey is ONHJXTSLORPSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3O4/c1-4-28-20-16(21)9-14(10-17(20)27-3)12-22-24-19(26)11-18(25)23-15-7-5-13(2)6-8-15/h5-10,12H,4,11H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide has a molecular weight of 495.32 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide is sourced from PubChem (CID 3462962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).