N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide

C28H31N3O5 — CID 3373241

IUPACN-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(OCc3cccc(C)c3)c(OC)c2)cc1
InChIInChI=1S/C28H31N3O5/c1-4-35-24-11-9-23(10-12-24)30-27(32)14-15-28(33)31-29-18-21-8-13-25(26(17-21)34-3)36-19-22-7-5-6-20(2)16-22/h5-13,16-18H,4,14-15,19H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyVNOHCKXTSOPSBP-UHFFFAOYSA-N
MW489.57 g/mol
LogP4.85
Rot. Bonds12

About N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide

N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide (PubChem CID 3373241) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
PubChem CID3373241
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC NameN-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
SMILESCCOc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(OCc3cccc(C)c3)c(OC)c2)cc1
InChIInChI=1S/C28H31N3O5/c1-4-35-24-11-9-23(10-12-24)30-27(32)14-15-28(33)31-29-18-21-8-13-25(26(17-21)34-3)36-19-22-7-5-6-20(2)16-22/h5-13,16-18H,4,14-15,19H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyVNOHCKXTSOPSBP-UHFFFAOYSA-N
XLogP4.85
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4557774
N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)-2-methylpropanediamide
CID 3424197
N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 4207869
5-ethoxy-N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126192931
N-(2,5-dimethoxyphenyl)-N'-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]oxamide
CID 19661521
N'-[(E)-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 19660242
N-(4-ethoxyphenyl)-2-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126115541
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 6018005
N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanediamide
CID 5027683
N-(3-chloro-4-methylphenyl)-N'-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 5159949
N'-[(4-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3986274
ethyl 2-[2-ethoxy-4-[[[4-(4-methoxyanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3669831

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide?
The IUPAC name of N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide (CID 3373241) is N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide?
The canonical SMILES for N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide is CCOc1ccc(NC(=O)CCC(=O)NN=Cc2ccc(OCc3cccc(C)c3)c(OC)c2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide?
The InChIKey is VNOHCKXTSOPSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-4-35-24-11-9-23(10-12-24)30-27(32)14-15-28(33)31-29-18-21-8-13-25(26(17-21)34-3)36-19-22-7-5-6-20(2)16-22/h5-13,16-18H,4,14-15,19H2,1-3H3,(H,30,32)(H,31,33).
What are the key properties of N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide?
N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide has a molecular weight of 489.57 g/mol, XLogP of 4.85, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide is sourced from PubChem (CID 3373241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).