1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one

C16H15ClN2O — CID 54077613

IUPAC1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one
SMILESCN(C)C=C(C(=O)c1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C16H15ClN2O/c1-19(2)11-15(12-7-9-18-10-8-12)16(20)13-3-5-14(17)6-4-13/h3-11H,1-2H3
InChIKeyMKVBFGNRDRSCCD-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.52
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one

1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one (PubChem CID 54077613) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one
PubChem CID54077613
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one
SMILESCN(C)C=C(C(=O)c1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C16H15ClN2O/c1-19(2)11-15(12-7-9-18-10-8-12)16(20)13-3-5-14(17)6-4-13/h3-11H,1-2H3
InChIKeyMKVBFGNRDRSCCD-UHFFFAOYSA-N
XLogP3.52
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-chlorophenyl)-3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 58772861
(Z)-1-(4-chlorophenyl)-2-(2-chloropyrimidin-4-yl)-3-(dimethylamino)prop-2-en-1-one
CID 58641661
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 67019924
3-(dimethylamino)-1,2-bis(4-methylphenyl)prop-2-en-1-one
CID 57169439
1-(dimethylamino)-4-methyl-2-pyridin-4-ylpent-1-en-3-one
CID 54421976
4-(dimethylamino)-1,1,1-trifluoro-3-pyridin-4-ylbut-3-en-2-one
CID 70074758
3-(dimethylamino)-1,2-diphenylprop-2-en-1-one;ethane
CID 90689450
(E)-1-(4-chlorophenyl)-2-cyclohepta-1,5-dien-1-yl-3-(dimethylamino)prop-2-en-1-one
CID 142838175
3-(dimethylamino)-2-pyridin-4-yl-1-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-en-1-one
CID 74959817
(Z)-1-(4-chlorophenyl)-3-(dimethylamino)-2-(2-nitrophenyl)prop-2-en-1-one
CID 19784507
(E)-3-(dimethylamino)-2-(pyridine-4-carbonyl)prop-2-enenitrile
CID 14673979
3-(4-chlorobenzoyl)-4-(dimethylamino)but-3-enoic acid
CID 56609873

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one (CID 54077613) is 1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one is CN(C)C=C(C(=O)c1ccc(Cl)cc1)c1ccncc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one?
The InChIKey is MKVBFGNRDRSCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-19(2)11-15(12-7-9-18-10-8-12)16(20)13-3-5-14(17)6-4-13/h3-11H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one?
1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one has a molecular weight of 286.76 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(dimethylamino)-2-pyridin-4-ylprop-2-en-1-one is sourced from PubChem (CID 54077613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).