3-(benzotriazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide

C18H19N5O3 — CID 135635860

IUPAC3-(benzotriazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
SMILESCCOc1cc(/C=N/NC(=O)CCn2nnc3ccccc32)ccc1O
InChIInChI=1S/C18H19N5O3/c1-2-26-17-11-13(7-8-16(17)24)12-19-21-18(25)9-10-23-15-6-4-3-5-14(15)20-22-23/h3-8,11-12,24H,2,9-10H2,1H3,(H,21,25)/b19-12+
InChIKeyYEXQRNMISYWOMW-XDHOZWIPSA-N
MW353.38 g/mol
LogP2.08
Rot. Bonds7

About 3-(benzotriazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide

3-(benzotriazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 135635860) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
PubChem CID135635860
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name3-(benzotriazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
SMILESCCOc1cc(/C=N/NC(=O)CCn2nnc3ccccc32)ccc1O
InChIInChI=1S/C18H19N5O3/c1-2-26-17-11-13(7-8-16(17)24)12-19-21-18(25)9-10-23-15-6-4-3-5-14(15)20-22-23/h3-8,11-12,24H,2,9-10H2,1H3,(H,21,25)/b19-12+
InChIKeyYEXQRNMISYWOMW-XDHOZWIPSA-N
XLogP2.08
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide (CID 135635860) is 3-(benzotriazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide is CCOc1cc(/C=N/NC(=O)CCn2nnc3ccccc32)ccc1O.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is YEXQRNMISYWOMW-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-2-26-17-11-13(7-8-16(17)24)12-19-21-18(25)9-10-23-15-6-4-3-5-14(15)20-22-23/h3-8,11-12,24H,2,9-10H2,1H3,(H,21,25)/b19-12+.
What are the key properties of 3-(benzotriazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide?
3-(benzotriazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 353.38 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135635860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).