(5Z)-1-(4-aminophenyl)-5-(3H-pyridin-4-ylidene)pentan-3-one

C16H18N2O — CID 173489888

IUPAC(5Z)-1-(4-aminophenyl)-5-(3H-pyridin-4-ylidene)pentan-3-one
SMILESNc1ccc(CCC(=O)C/C=C2\C=CN=CC2)cc1
InChIInChI=1S/C16H18N2O/c17-15-5-1-13(2-6-15)3-7-16(19)8-4-14-9-11-18-12-10-14/h1-2,4-6,9,11-12H,3,7-8,10,17H2/b14-4+
InChIKeyOSZIOMJVAXWGHZ-LNKIKWGQSA-N
MW254.33 g/mol
LogP3.08
Rot. Bonds5

About (5Z)-1-(4-aminophenyl)-5-(3H-pyridin-4-ylidene)pentan-3-one

(5Z)-1-(4-aminophenyl)-5-(3H-pyridin-4-ylidene)pentan-3-one (PubChem CID 173489888) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is (5Z)-1-(4-aminophenyl)-5-(3H-pyridin-4-ylidene)pentan-3-one.

Molecular Properties

Compound Name(5Z)-1-(4-aminophenyl)-5-(3H-pyridin-4-ylidene)pentan-3-one
PubChem CID173489888
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name(5Z)-1-(4-aminophenyl)-5-(3H-pyridin-4-ylidene)pentan-3-one
SMILESNc1ccc(CCC(=O)C/C=C2\C=CN=CC2)cc1
InChIInChI=1S/C16H18N2O/c17-15-5-1-13(2-6-15)3-7-16(19)8-4-14-9-11-18-12-10-14/h1-2,4-6,9,11-12H,3,7-8,10,17H2/b14-4+
InChIKeyOSZIOMJVAXWGHZ-LNKIKWGQSA-N
XLogP3.08
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-aminophenyl)-5-(3H-pyridin-4-ylidene)pentan-3-one?
The IUPAC name of (5Z)-1-(4-aminophenyl)-5-(3H-pyridin-4-ylidene)pentan-3-one (CID 173489888) is (5Z)-1-(4-aminophenyl)-5-(3H-pyridin-4-ylidene)pentan-3-one.
What is the SMILES notation for (5Z)-1-(4-aminophenyl)-5-(3H-pyridin-4-ylidene)pentan-3-one?
The canonical SMILES for (5Z)-1-(4-aminophenyl)-5-(3H-pyridin-4-ylidene)pentan-3-one is Nc1ccc(CCC(=O)C/C=C2\C=CN=CC2)cc1.
What is the InChIKey of (5Z)-1-(4-aminophenyl)-5-(3H-pyridin-4-ylidene)pentan-3-one?
The InChIKey is OSZIOMJVAXWGHZ-LNKIKWGQSA-N. The full InChI is InChI=1S/C16H18N2O/c17-15-5-1-13(2-6-15)3-7-16(19)8-4-14-9-11-18-12-10-14/h1-2,4-6,9,11-12H,3,7-8,10,17H2/b14-4+.
What are the key properties of (5Z)-1-(4-aminophenyl)-5-(3H-pyridin-4-ylidene)pentan-3-one?
(5Z)-1-(4-aminophenyl)-5-(3H-pyridin-4-ylidene)pentan-3-one has a molecular weight of 254.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-aminophenyl)-5-(3H-pyridin-4-ylidene)pentan-3-one is sourced from PubChem (CID 173489888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).