N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide

C25H32N4O6 — CID 94832225

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide
SMILESCOc1ccc(CCNC(=O)CC(=O)N/N=C/c2ccc(OCC(=O)NC(C)C)cc2)cc1OC
InChIInChI=1S/C25H32N4O6/c1-17(2)28-25(32)16-35-20-8-5-19(6-9-20)15-27-29-24(31)14-23(30)26-12-11-18-7-10-21(33-3)22(13-18)34-4/h5-10,13,15,17H,11-12,14,16H2,1-4H3,(H,26,30)(H,28,32)(H,29,31)/b27-15+
InChIKeyNEMHUEIFBZGBAI-JFLMPSFJSA-N
MW484.55 g/mol
LogP1.81
Rot. Bonds13

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide (PubChem CID 94832225) has the molecular formula C25H32N4O6 and a molecular weight of 484.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide
PubChem CID94832225
Molecular FormulaC25H32N4O6
Molecular Weight484.55 g/mol
Exact Mass484.23
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide
SMILESCOc1ccc(CCNC(=O)CC(=O)N/N=C/c2ccc(OCC(=O)NC(C)C)cc2)cc1OC
InChIInChI=1S/C25H32N4O6/c1-17(2)28-25(32)16-35-20-8-5-19(6-9-20)15-27-29-24(31)14-23(30)26-12-11-18-7-10-21(33-3)22(13-18)34-4/h5-10,13,15,17H,11-12,14,16H2,1-4H3,(H,26,30)(H,28,32)(H,29,31)/b27-15+
InChIKeyNEMHUEIFBZGBAI-JFLMPSFJSA-N
XLogP1.81
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]propanediamide
CID 98102295
3,4-dimethoxy-N-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]benzamide
CID 94833106
N'-[(E)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-propan-2-ylpropanediamide
CID 94863681
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-(4-methoxyphenyl)methylideneamino]oxamide
CID 8900282
N'-[[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 3131651
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4041679
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 126158019
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(dimethylamino)phenoxy]acetamide
CID 71745859
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylsulfanylphenoxy)acetamide
CID 7893707
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 5393475
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 689639
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-formyl-2-methoxyphenoxy)acetamide
CID 7611948

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide (CID 94832225) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide is COc1ccc(CCNC(=O)CC(=O)N/N=C/c2ccc(OCC(=O)NC(C)C)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide?
The InChIKey is NEMHUEIFBZGBAI-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H32N4O6/c1-17(2)28-25(32)16-35-20-8-5-19(6-9-20)15-27-29-24(31)14-23(30)26-12-11-18-7-10-21(33-3)22(13-18)34-4/h5-10,13,15,17H,11-12,14,16H2,1-4H3,(H,26,30)(H,28,32)(H,29,31)/b27-15+.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide has a molecular weight of 484.55 g/mol, XLogP of 1.81, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]propanediamide is sourced from PubChem (CID 94832225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).