N-benzyl-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide

C18H19N3O3 — CID 135401421

IUPACN-benzyl-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)N/N=C/c1ccccc1O)NCc1ccccc1
InChIInChI=1S/C18H19N3O3/c22-16-9-5-4-8-15(16)13-20-21-18(24)11-10-17(23)19-12-14-6-2-1-3-7-14/h1-9,13,22H,10-12H2,(H,19,23)(H,21,24)/b20-13+
InChIKeyXOHJUOZUJUJCKX-DEDYPNTBSA-N
MW325.37 g/mol
LogP1.94
Rot. Bonds7

About N-benzyl-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide

N-benzyl-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide (PubChem CID 135401421) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-benzyl-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-benzyl-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide
PubChem CID135401421
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC NameN-benzyl-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)N/N=C/c1ccccc1O)NCc1ccccc1
InChIInChI=1S/C18H19N3O3/c22-16-9-5-4-8-15(16)13-20-21-18(24)11-10-17(23)19-12-14-6-2-1-3-7-14/h1-9,13,22H,10-12H2,(H,19,23)(H,21,24)/b20-13+
InChIKeyXOHJUOZUJUJCKX-DEDYPNTBSA-N
XLogP1.94
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-benzyl-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide (CID 135401421) is N-benzyl-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-benzyl-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-benzyl-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide is O=C(CCC(=O)N/N=C/c1ccccc1O)NCc1ccccc1.
What is the InChIKey of N-benzyl-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide?
The InChIKey is XOHJUOZUJUJCKX-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-16-9-5-4-8-15(16)13-20-21-18(24)11-10-17(23)19-12-14-6-2-1-3-7-14/h1-9,13,22H,10-12H2,(H,19,23)(H,21,24)/b20-13+.
What are the key properties of N-benzyl-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide?
N-benzyl-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide has a molecular weight of 325.37 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(E)-(2-hydroxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 135401421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).