(E)-1-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylamino)prop-2-en-1-one

C17H18N2O3 — CID 39346635

IUPAC(E)-1-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylamino)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/NCc2cccnc2)cc1OC
InChIInChI=1S/C17H18N2O3/c1-21-16-6-5-14(10-17(16)22-2)15(20)7-9-19-12-13-4-3-8-18-11-13/h3-11,19H,12H2,1-2H3/b9-7+
InChIKeyFUFAHIBVDQXGEF-VQHVLOKHSA-N
MW298.34 g/mol
LogP2.59
Rot. Bonds7

About (E)-1-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylamino)prop-2-en-1-one

(E)-1-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylamino)prop-2-en-1-one (PubChem CID 39346635) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (E)-1-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylamino)prop-2-en-1-one
PubChem CID39346635
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(E)-1-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylamino)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/NCc2cccnc2)cc1OC
InChIInChI=1S/C17H18N2O3/c1-21-16-6-5-14(10-17(16)22-2)15(20)7-9-19-12-13-4-3-8-18-11-13/h3-11,19H,12H2,1-2H3/b9-7+
InChIKeyFUFAHIBVDQXGEF-VQHVLOKHSA-N
XLogP2.59
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109157851
N-(3,4-dimethoxyphenyl)-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109157890
3-methoxy-4-prop-2-enoxy-N-(pyridin-3-ylmethyl)benzamide
CID 24538483
2-[(3,4-dimethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 109258829
N-[(3,4-dimethoxyphenyl)methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947614
1-(3,4-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 46412193
2-N-[(3,4-dimethoxyphenyl)methyl]-1-N-(pyridin-3-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109137034
N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-3,4-dimethoxybenzohydrazide
CID 55576480
4-(3,4-dimethoxyanilino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109213046
4-N-(3,4-dimethoxyphenyl)-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 112860813
2-methoxy-5-(pyridin-3-ylmethylcarbamoyl)benzoyl chloride
CID 71429785
4-ethoxy-N'-[3-ethoxy-4-(pyridin-3-ylmethoxy)benzoyl]-3-methoxybenzohydrazide
CID 30837646

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylamino)prop-2-en-1-one (CID 39346635) is (E)-1-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylamino)prop-2-en-1-one is COc1ccc(C(=O)/C=C/NCc2cccnc2)cc1OC.
What is the InChIKey of (E)-1-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylamino)prop-2-en-1-one?
The InChIKey is FUFAHIBVDQXGEF-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-21-16-6-5-14(10-17(16)22-2)15(20)7-9-19-12-13-4-3-8-18-11-13/h3-11,19H,12H2,1-2H3/b9-7+.
What are the key properties of (E)-1-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylamino)prop-2-en-1-one?
(E)-1-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylamino)prop-2-en-1-one has a molecular weight of 298.34 g/mol, XLogP of 2.59, 7 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-(pyridin-3-ylmethylamino)prop-2-en-1-one is sourced from PubChem (CID 39346635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).