N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide

C18H19N3O4 — CID 137063527

IUPACN-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
SMILESCOc1cc(/C=N/NC(=O)CC(=O)NCc2ccccc2)ccc1O
InChIInChI=1S/C18H19N3O4/c1-25-16-9-14(7-8-15(16)22)12-20-21-18(24)10-17(23)19-11-13-5-3-2-4-6-13/h2-9,12,22H,10-11H2,1H3,(H,19,23)(H,21,24)/b20-12+
InChIKeyDOQVGZVBFALLAN-UDWIEESQSA-N
MW341.37 g/mol
LogP1.56
Rot. Bonds7

About N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide

N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide (PubChem CID 137063527) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
PubChem CID137063527
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
SMILESCOc1cc(/C=N/NC(=O)CC(=O)NCc2ccccc2)ccc1O
InChIInChI=1S/C18H19N3O4/c1-25-16-9-14(7-8-15(16)22)12-20-21-18(24)10-17(23)19-11-13-5-3-2-4-6-13/h2-9,12,22H,10-11H2,1H3,(H,19,23)(H,21,24)/b20-12+
InChIKeyDOQVGZVBFALLAN-UDWIEESQSA-N
XLogP1.56
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 135613940
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enylpropanediamide
CID 135698718
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 135821509
N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
CID 3813231
2-anilino-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136867320
2-anilino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135679320
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
N-(2-chlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135683659
N-(2-ethylphenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135614342
N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(pyridin-3-ylmethyl)propanediamide
CID 6048916
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 136503640
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135851572

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide (CID 137063527) is N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide is COc1cc(/C=N/NC(=O)CC(=O)NCc2ccccc2)ccc1O.
What is the InChIKey of N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide?
The InChIKey is DOQVGZVBFALLAN-UDWIEESQSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-25-16-9-14(7-8-15(16)22)12-20-21-18(24)10-17(23)19-11-13-5-3-2-4-6-13/h2-9,12,22H,10-11H2,1H3,(H,19,23)(H,21,24)/b20-12+.
What are the key properties of N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide?
N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide has a molecular weight of 341.37 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 137063527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).