N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide

C21H24ClN3O4 — CID 4261962

IUPACN-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
SMILESCCCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C21H24ClN3O4/c1-4-9-29-18-8-6-15(10-19(18)28-3)13-23-25-21(27)12-20(26)24-16-7-5-14(2)17(22)11-16/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyJCBUNIPHVWAZBD-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.92
Rot. Bonds9

About N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide

N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide (PubChem CID 4261962) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
PubChem CID4261962
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC NameN-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
SMILESCCCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(C)c(Cl)c2)cc1OC
InChIInChI=1S/C21H24ClN3O4/c1-4-9-29-18-8-6-15(10-19(18)28-3)13-23-25-21(27)12-20(26)24-16-7-5-14(2)17(22)11-16/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyJCBUNIPHVWAZBD-UHFFFAOYSA-N
XLogP3.92
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.92
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'}

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Related Compounds

N-(3,4-dichlorophenyl)-N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 6297265
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126308714
N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3486320
N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 171979471
N-(2-chlorophenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3303970
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 5159949
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(3,4-dichlorophenyl)propanediamide
CID 4242153
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
CID 4544103
N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]propanediamide
CID 5228336
N-(2-ethylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3643210
ethyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3951717
methyl 2-[2-bromo-4-[[[3-(3-chloro-4-methylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 5099542

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide (CID 4261962) is N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide is CCCOc1ccc(C=NNC(=O)CC(=O)Nc2ccc(C)c(Cl)c2)cc1OC.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide?
The InChIKey is JCBUNIPHVWAZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-4-9-29-18-8-6-15(10-19(18)28-3)13-23-25-21(27)12-20(26)24-16-7-5-14(2)17(22)11-16/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide?
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide has a molecular weight of 417.89 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 4261962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).