(E)-1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)amino]prop-2-en-1-one

C17H18N2O3 — CID 841158

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)amino]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/Nc2ccc(C)cn2)cc1OC
InChIInChI=1S/C17H18N2O3/c1-12-4-7-17(19-11-12)18-9-8-14(20)13-5-6-15(21-2)16(10-13)22-3/h4-11H,1-3H3,(H,18,19)/b9-8+
InChIKeyPIFLDHHUVGCABF-CMDGGOBGSA-N
MW298.34 g/mol
LogP3.22
Rot. Bonds6

About (E)-1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)amino]prop-2-en-1-one

(E)-1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)amino]prop-2-en-1-one (PubChem CID 841158) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)amino]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)amino]prop-2-en-1-one
PubChem CID841158
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)amino]prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/Nc2ccc(C)cn2)cc1OC
InChIInChI=1S/C17H18N2O3/c1-12-4-7-17(19-11-12)18-9-8-14(20)13-5-6-15(21-2)16(10-13)22-3/h4-11H,1-3H3,(H,18,19)/b9-8+
InChIKeyPIFLDHHUVGCABF-CMDGGOBGSA-N
XLogP3.22
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)amino]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)amino]prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)amino]prop-2-en-1-one (CID 841158) is (E)-1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)amino]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)amino]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)amino]prop-2-en-1-one is COc1ccc(C(=O)/C=C/Nc2ccc(C)cn2)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)amino]prop-2-en-1-one?
The InChIKey is PIFLDHHUVGCABF-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-4-7-17(19-11-12)18-9-8-14(20)13-5-6-15(21-2)16(10-13)22-3/h4-11H,1-3H3,(H,18,19)/b9-8+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)amino]prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)amino]prop-2-en-1-one has a molecular weight of 298.34 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethoxyphenyl)-3-[(5-methyl-2-pyridinyl)amino]prop-2-en-1-one is sourced from PubChem (CID 841158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).