N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-methoxyphenyl)methylideneamino]propanediamide

C21H25N3O5 — CID 5335751

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-methoxyphenyl)methylideneamino]propanediamide
SMILESCOc1cccc(/C=N/NC(=O)CC(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H25N3O5/c1-27-17-6-4-5-16(11-17)14-23-24-21(26)13-20(25)22-10-9-15-7-8-18(28-2)19(12-15)29-3/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,22,25)(H,24,26)/b23-14+
InChIKeyKRZMNMOLXOQQMS-OEAKJJBVSA-N
MW399.45 g/mol
LogP1.91
Rot. Bonds10

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-methoxyphenyl)methylideneamino]propanediamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-methoxyphenyl)methylideneamino]propanediamide (PubChem CID 5335751) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-methoxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-methoxyphenyl)methylideneamino]propanediamide
PubChem CID5335751
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-methoxyphenyl)methylideneamino]propanediamide
SMILESCOc1cccc(/C=N/NC(=O)CC(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H25N3O5/c1-27-17-6-4-5-16(11-17)14-23-24-21(26)13-20(25)22-10-9-15-7-8-18(28-2)19(12-15)29-3/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,22,25)(H,24,26)/b23-14+
InChIKeyKRZMNMOLXOQQMS-OEAKJJBVSA-N
XLogP1.91
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-Cyclohexyl-2-(4-hydroxy-3-methoxy-benzylidene-hydrazinocarbonyl)-acetamide
CID 135411910
4-[2-(3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-3-oxopropanoyl)carbonohydrazonoyl]benzoic acid
CID 5336008
N'-(3-hydroxy-4-methoxybenzylidene)-2-oxo-4-phenyl-3-pyrrolidinecarbohydrazide
CID 5904739
3-[(2Z)-2-(2,5-dimethoxybenzylidene)hydrazinyl]-3-oxo-N-(2-phenylethyl)propanamide
CID 5935139
N-cyclohexyl-N'-[(E)-(4-methoxyphenyl)methylideneamino]propanediamide
CID 9563180
N-Cyclohexyl-2-(2,5-dimethoxy-benzylidene-hydrazinocarbonyl)-acetamide
CID 9563181
2-(N'-Benzo[1,3]dioxol-5-ylmethylene-hydrazino)-2-oxo-N-phenethyl-acetamide
CID 9591523
N-benzyl-3-[2-(4-ethoxybenzylidene)hydrazino]-3-oxopropanamide
CID 9591878
3-{[2-(3,4-Dimethoxy-phenyl)-acetyl]-hydrazono}-N-(4-methoxy-benzyl)-butyramide
CID 9591937
3-[2-(2,3-dimethoxybenzylidene)hydrazino]-3-oxo-N-(2-phenylethyl)propanamide
CID 9648941
2-(6-Aminohexyl)-6-(3,4-dimethoxyphenyl)pyridazin-3-one
CID 11416279
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 16034232

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-methoxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-methoxyphenyl)methylideneamino]propanediamide (CID 5335751) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-methoxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-methoxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-methoxyphenyl)methylideneamino]propanediamide is COc1cccc(/C=N/NC(=O)CC(=O)NCCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-methoxyphenyl)methylideneamino]propanediamide?
The InChIKey is KRZMNMOLXOQQMS-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-27-17-6-4-5-16(11-17)14-23-24-21(26)13-20(25)22-10-9-15-7-8-18(28-2)19(12-15)29-3/h4-8,11-12,14H,9-10,13H2,1-3H3,(H,22,25)(H,24,26)/b23-14+.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-methoxyphenyl)methylideneamino]propanediamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-methoxyphenyl)methylideneamino]propanediamide has a molecular weight of 399.45 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(E)-(3-methoxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 5335751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).