2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

C18H19N3O5 — CID 135592419

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CNc2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C18H19N3O5/c1-2-24-16-7-12(3-5-14(16)22)9-20-21-18(23)10-19-13-4-6-15-17(8-13)26-11-25-15/h3-9,19,22H,2,10-11H2,1H3,(H,21,23)/b20-9-
InChIKeyHQLHUSUXJRDMMV-UKWGHVSLSA-N
MW357.37 g/mol
LogP2.08
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide

2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135592419) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
PubChem CID135592419
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)CNc2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C18H19N3O5/c1-2-24-16-7-12(3-5-14(16)22)9-20-21-18(23)10-19-13-4-6-15-17(8-13)26-11-25-15/h3-9,19,22H,2,10-11H2,1H3,(H,21,23)/b20-9-
InChIKeyHQLHUSUXJRDMMV-UKWGHVSLSA-N
XLogP2.08
TPSA101.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

2-(1,3-benzodioxol-5-ylamino)-N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 1271423
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 136664168
N,N'-bis[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]butanediamide
CID 135884833
2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide
CID 4232210
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 126054556
N-[1-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3620036
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 2245291
2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 46738470
N,N'-bis[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]decanediamide
CID 135458926
2-(cyclohexylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137094323
2-(4-tert-butylphenyl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137057622
[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 135422189

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide (CID 135592419) is 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)CNc2ccc3c(c2)OCO3)ccc1O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is HQLHUSUXJRDMMV-UKWGHVSLSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-2-24-16-7-12(3-5-14(16)22)9-20-21-18(23)10-19-13-4-6-15-17(8-13)26-11-25-15/h3-9,19,22H,2,10-11H2,1H3,(H,21,23)/b20-9-.
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide?
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 357.37 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135592419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).