N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide

C22H25N3O5 — CID 135684476

IUPACN'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
SMILESC=CCc1cc(/C=N/NC(=O)CCC(=O)Nc2ccccc2OC)cc(OC)c1O
InChIInChI=1S/C22H25N3O5/c1-4-7-16-12-15(13-19(30-3)22(16)28)14-23-25-21(27)11-10-20(26)24-17-8-5-6-9-18(17)29-2/h4-6,8-9,12-14,28H,1,7,10-11H2,2-3H3,(H,24,26)(H,25,27)/b23-14+
InChIKeyTZJPEDCRSLFKBE-OEAKJJBVSA-N
MW411.46 g/mol
LogP3.01
Rot. Bonds10

About N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide

N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide (PubChem CID 135684476) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
PubChem CID135684476
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
SMILESC=CCc1cc(/C=N/NC(=O)CCC(=O)Nc2ccccc2OC)cc(OC)c1O
InChIInChI=1S/C22H25N3O5/c1-4-7-16-12-15(13-19(30-3)22(16)28)14-23-25-21(27)11-10-20(26)24-17-8-5-6-9-18(17)29-2/h4-6,8-9,12-14,28H,1,7,10-11H2,2-3H3,(H,24,26)(H,25,27)/b23-14+
InChIKeyTZJPEDCRSLFKBE-OEAKJJBVSA-N
XLogP3.01
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluorophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]butanediamide
CID 4561399
N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(4-methylphenyl)butanediamide
CID 3687046
N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 5136031
N-(2-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135679858
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135606237
N'-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4675458
N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 135614664
N-(4-fluorophenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135716370
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135684538
N'-[(E)-(4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135788644
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 5175013
N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-methylpropanediamide
CID 3636163

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide?
The IUPAC name of N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide (CID 135684476) is N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide.
What is the SMILES notation for N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide?
The canonical SMILES for N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide is C=CCc1cc(/C=N/NC(=O)CCC(=O)Nc2ccccc2OC)cc(OC)c1O.
What is the InChIKey of N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide?
The InChIKey is TZJPEDCRSLFKBE-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-4-7-16-12-15(13-19(30-3)22(16)28)14-23-25-21(27)11-10-20(26)24-17-8-5-6-9-18(17)29-2/h4-6,8-9,12-14,28H,1,7,10-11H2,2-3H3,(H,24,26)(H,25,27)/b23-14+.
What are the key properties of N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide?
N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide has a molecular weight of 411.46 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide is sourced from PubChem (CID 135684476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).