N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide

C18H17N3O3 — CID 6905925

IUPACN-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESC#CCOc1ccc(/C=N/NC(=O)c2cccnc2)cc1OCC
InChIInChI=1S/C18H17N3O3/c1-3-10-24-16-8-7-14(11-17(16)23-4-2)12-20-21-18(22)15-6-5-9-19-13-15/h1,5-9,11-13H,4,10H2,2H3,(H,21,22)/b20-12+
InChIKeyOVSGNBGSKOMVBA-UDWIEESQSA-N
MW323.35 g/mol
LogP2.26
Rot. Bonds7

About N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide

N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 6905925) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID6905925
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESC#CCOc1ccc(/C=N/NC(=O)c2cccnc2)cc1OCC
InChIInChI=1S/C18H17N3O3/c1-3-10-24-16-8-7-14(11-17(16)23-4-2)12-20-21-18(22)15-6-5-9-19-13-15/h1,5-9,11-13H,4,10H2,2H3,(H,21,22)/b20-12+
InChIKeyOVSGNBGSKOMVBA-UDWIEESQSA-N
XLogP2.26
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide (CID 6905925) is N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide is C#CCOc1ccc(/C=N/NC(=O)c2cccnc2)cc1OCC.
What is the InChIKey of N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is OVSGNBGSKOMVBA-UDWIEESQSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-3-10-24-16-8-7-14(11-17(16)23-4-2)12-20-21-18(22)15-6-5-9-19-13-15/h1,5-9,11-13H,4,10H2,2H3,(H,21,22)/b20-12+.
What are the key properties of N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide?
N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 6905925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).