3-(4-propoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]propanamide

C18H21N3O2 — CID 6883318

IUPAC3-(4-propoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
SMILESCCCOc1ccc(CCC(=O)N/N=C/c2ccncc2)cc1
InChIInChI=1S/C18H21N3O2/c1-2-13-23-17-6-3-15(4-7-17)5-8-18(22)21-20-14-16-9-11-19-12-10-16/h3-4,6-7,9-12,14H,2,5,8,13H2,1H3,(H,21,22)/b20-14+
InChIKeyPUJYRFIXWXSNTK-XSFVSMFZSA-N
MW311.38 g/mol
LogP2.95
Rot. Bonds8

About 3-(4-propoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]propanamide

3-(4-propoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]propanamide (PubChem CID 6883318) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-(4-propoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-propoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
PubChem CID6883318
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name3-(4-propoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]propanamide
SMILESCCCOc1ccc(CCC(=O)N/N=C/c2ccncc2)cc1
InChIInChI=1S/C18H21N3O2/c1-2-13-23-17-6-3-15(4-7-17)5-8-18(22)21-20-14-16-9-11-19-12-10-16/h3-4,6-7,9-12,14H,2,5,8,13H2,1H3,(H,21,22)/b20-14+
InChIKeyPUJYRFIXWXSNTK-XSFVSMFZSA-N
XLogP2.95
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(4-propoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]propanamide?
The IUPAC name of 3-(4-propoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]propanamide (CID 6883318) is 3-(4-propoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]propanamide.
What is the SMILES notation for 3-(4-propoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]propanamide?
The canonical SMILES for 3-(4-propoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]propanamide is CCCOc1ccc(CCC(=O)N/N=C/c2ccncc2)cc1.
What is the InChIKey of 3-(4-propoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]propanamide?
The InChIKey is PUJYRFIXWXSNTK-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-2-13-23-17-6-3-15(4-7-17)5-8-18(22)21-20-14-16-9-11-19-12-10-16/h3-4,6-7,9-12,14H,2,5,8,13H2,1H3,(H,21,22)/b20-14+.
What are the key properties of 3-(4-propoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]propanamide?
3-(4-propoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]propanamide has a molecular weight of 311.38 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propoxyphenyl)-N-[(E)-pyridin-4-ylmethylideneamino]propanamide is sourced from PubChem (CID 6883318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).