N-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide

C27H29N3O4 — CID 3685018

IUPACN-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2C)ccc1OCc1ccccc1
InChIInChI=1S/C27H29N3O4/c1-4-33-25-15-22(11-13-24(25)34-18-21-8-6-5-7-9-21)17-28-30-27(32)16-26(31)29-23-12-10-19(2)14-20(23)3/h5-15,17H,4,16,18H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyZXMBCQBGQXANSP-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.76
Rot. Bonds10

About N-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide

N-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide (PubChem CID 3685018) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide
PubChem CID3685018
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC NameN-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide
SMILESCCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2C)ccc1OCc1ccccc1
InChIInChI=1S/C27H29N3O4/c1-4-33-25-15-22(11-13-24(25)34-18-21-8-6-5-7-9-21)17-28-30-27(32)16-26(31)29-23-12-10-19(2)14-20(23)3/h5-15,17H,4,16,18H2,1-3H3,(H,29,31)(H,30,32)
InChIKeyZXMBCQBGQXANSP-UHFFFAOYSA-N
XLogP4.76
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.76
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-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-ethylphenyl)propanediamide
CID 5152754
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 4593284
2-(2,4-dimethylphenyl)-N-[(E)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 133144043
1-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5092049
N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3513929
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3656589
N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 4006167
N-(2-chlorophenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3575688
N-(2,4-dimethylphenyl)-N'-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]oxamide
CID 4109953
N-(2,4-dimethylphenyl)-N'-[[4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]propanediamide
CID 3520778
N-(2,4-dimethylphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxyacetamide
CID 3894304
N-(3,4-dimethylphenyl)-N'-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]oxamide
CID 171981257

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide (CID 3685018) is N-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide is CCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(C)cc2C)ccc1OCc1ccccc1.
What is the InChIKey of N-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide?
The InChIKey is ZXMBCQBGQXANSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-4-33-25-15-22(11-13-24(25)34-18-21-8-6-5-7-9-21)17-28-30-27(32)16-26(31)29-23-12-10-19(2)14-20(23)3/h5-15,17H,4,16,18H2,1-3H3,(H,29,31)(H,30,32).
What are the key properties of N-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide?
N-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide has a molecular weight of 459.55 g/mol, XLogP of 4.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-N'-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 3685018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).