N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide

C27H29N3O4 — CID 5126961

IUPACN-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
SMILESCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(C)c(C)c2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C27H29N3O4/c1-18-5-8-21(9-6-18)17-34-24-12-10-22(14-25(24)33-4)16-28-30-27(32)15-26(31)29-23-11-7-19(2)20(3)13-23/h5-14,16H,15,17H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyYLANRBIXWXTVIZ-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.68
Rot. Bonds9

About N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide

N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide (PubChem CID 5126961) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
PubChem CID5126961
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC NameN-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
SMILESCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(C)c(C)c2)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C27H29N3O4/c1-18-5-8-21(9-6-18)17-34-24-12-10-22(14-25(24)33-4)16-28-30-27(32)15-26(31)29-23-11-7-19(2)20(3)13-23/h5-14,16H,15,17H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyYLANRBIXWXTVIZ-UHFFFAOYSA-N
XLogP4.68
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.68
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-(2-chlorophenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 3976295
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 4680319
[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 5426310
2-(4-fluorophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126229463
2-(4-bromophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19061546
N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 5227319
N'-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(3-chlorophenyl)propanediamide
CID 171979469
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 5159949
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 4261962
N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3304806
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133145339
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 5430728

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide (CID 5126961) is N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide is COc1cc(C=NNC(=O)CC(=O)Nc2ccc(C)c(C)c2)ccc1OCc1ccc(C)cc1.
What is the InChIKey of N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide?
The InChIKey is YLANRBIXWXTVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-18-5-8-21(9-6-18)17-34-24-12-10-22(14-25(24)33-4)16-28-30-27(32)15-26(31)29-23-11-7-19(2)20(3)13-23/h5-14,16H,15,17H2,1-4H3,(H,29,31)(H,30,32).
What are the key properties of N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide?
N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide has a molecular weight of 459.55 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N'-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide is sourced from PubChem (CID 5126961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).