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

C21H20ClN3O4 — CID 3430902

IUPACN'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
SMILESC#CCOc1c(Cl)cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C21H20ClN3O4/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)
InChIKeyYYDCLWIHKGYWPC-UHFFFAOYSA-N
MW413.86 g/mol
LogP3.15
Rot. Bonds8

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

N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide (PubChem CID 3430902) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
PubChem CID3430902
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC NameN'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
SMILESC#CCOc1c(Cl)cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C21H20ClN3O4/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)
InChIKeyYYDCLWIHKGYWPC-UHFFFAOYSA-N
XLogP3.15
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 53.15
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_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-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 3670628
N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 3553064
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'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3462962
N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9030054
N'-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 4026318
2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 17245447
4-[(2Z)-2-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9012927
N'-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 8900582
N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126164026

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
The IUPAC name of N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide (CID 3430902) is N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide.
What is the SMILES notation for N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
The canonical SMILES for N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide is C#CCOc1c(Cl)cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2)cc1OC.
What is the InChIKey of N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
The InChIKey is YYDCLWIHKGYWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/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-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide?
N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide has a molecular weight of 413.86 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide is sourced from PubChem (CID 3430902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).