N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide

C20H23N3O4 — CID 135411908

IUPACN'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide
SMILESCCOc1cc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)ccc1O
InChIInChI=1S/C20H23N3O4/c1-2-27-18-12-16(8-9-17(18)24)14-22-23-20(26)13-19(25)21-11-10-15-6-4-3-5-7-15/h3-9,12,14,24H,2,10-11,13H2,1H3,(H,21,25)(H,23,26)/b22-14-
InChIKeyXQGWLSVQRZHGEV-HMAPJEAMSA-N
MW369.42 g/mol
LogP1.99
Rot. Bonds9

About N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide

N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide (PubChem CID 135411908) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide.

Molecular Properties

Compound NameN'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide
PubChem CID135411908
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC NameN'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide
SMILESCCOc1cc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)ccc1O
InChIInChI=1S/C20H23N3O4/c1-2-27-18-12-16(8-9-17(18)24)14-22-23-20(26)13-19(25)21-11-10-15-6-4-3-5-7-15/h3-9,12,14,24H,2,10-11,13H2,1H3,(H,21,25)(H,23,26)/b22-14-
InChIKeyXQGWLSVQRZHGEV-HMAPJEAMSA-N
XLogP1.99
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide?
The IUPAC name of N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide (CID 135411908) is N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide.
What is the SMILES notation for N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide?
The canonical SMILES for N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide is CCOc1cc(/C=N\NC(=O)CC(=O)NCCc2ccccc2)ccc1O.
What is the InChIKey of N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide?
The InChIKey is XQGWLSVQRZHGEV-HMAPJEAMSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-2-27-18-12-16(8-9-17(18)24)14-22-23-20(26)13-19(25)21-11-10-15-6-4-3-5-7-15/h3-9,12,14,24H,2,10-11,13H2,1H3,(H,21,25)(H,23,26)/b22-14-.
What are the key properties of N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide?
N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide has a molecular weight of 369.42 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2-phenylethyl)propanediamide is sourced from PubChem (CID 135411908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).