N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide

C21H20IN3O4 — CID 5204637

IUPACN'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
SMILESC#CCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C21H20IN3O4/c1-4-9-29-21-17(22)10-15(11-18(21)28-3)13-23-25-20(27)12-19(26)24-16-7-5-14(2)6-8-16/h1,5-8,10-11,13H,9,12H2,2-3H3,(H,24,26)(H,25,27)
InChIKeyLVYFZDYVHMYUHP-UHFFFAOYSA-N
MW505.31 g/mol
LogP3.10
Rot. Bonds8

About N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide

N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide (PubChem CID 5204637) has the molecular formula C21H20IN3O4 and a molecular weight of 505.31 g/mol. Its IUPAC name is N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
PubChem CID5204637
Molecular FormulaC21H20IN3O4
Molecular Weight505.31 g/mol
Exact Mass505.05
IUPAC NameN'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
SMILESC#CCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C21H20IN3O4/c1-4-9-29-21-17(22)10-15(11-18(21)28-3)13-23-25-20(27)12-19(26)24-16-7-5-14(2)6-8-16/h1,5-8,10-11,13H,9,12H2,2-3H3,(H,24,26)(H,25,27)
InChIKeyLVYFZDYVHMYUHP-UHFFFAOYSA-N
XLogP3.10
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.31
LogP ≤ 53.10
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3430902
N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3462962
N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide
CID 3313873
N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 5129271
N-(4-methylphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 3932506
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 3934588
N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659144
N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 4210006
4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126200271
N'-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3473434
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 135607037
N-(4-methoxyphenyl)-N'-[(4-prop-2-ynoxyphenyl)methylideneamino]propanediamide
CID 3979291

Frequently Asked Questions

What is the IUPAC name of N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
The IUPAC name of N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide (CID 5204637) is N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide.
What is the SMILES notation for N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
The canonical SMILES for N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide is C#CCOc1c(I)cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc1OC.
What is the InChIKey of N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
The InChIKey is LVYFZDYVHMYUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20IN3O4/c1-4-9-29-21-17(22)10-15(11-18(21)28-3)13-23-25-20(27)12-19(26)24-16-7-5-14(2)6-8-16/h1,5-8,10-11,13H,9,12H2,2-3H3,(H,24,26)(H,25,27).
What are the key properties of N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide has a molecular weight of 505.31 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide is sourced from PubChem (CID 5204637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).