3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one

C14H16N2O — CID 68572096

IUPAC3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one
SMILESC=CCN(C=CC(=O)c1cccnc1)CC=C
InChIInChI=1S/C14H16N2O/c1-3-9-16(10-4-2)11-7-14(17)13-6-5-8-15-12-13/h3-8,11-12H,1-2,9-10H2
InChIKeyFLSQMQOWQHQHOW-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.45
Rot. Bonds7

About 3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one

3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 68572096) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one
PubChem CID68572096
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one
SMILESC=CCN(C=CC(=O)c1cccnc1)CC=C
InChIInChI=1S/C14H16N2O/c1-3-9-16(10-4-2)11-7-14(17)13-6-5-8-15-12-13/h3-8,11-12H,1-2,9-10H2
InChIKeyFLSQMQOWQHQHOW-UHFFFAOYSA-N
XLogP2.45
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol
CID 141451458
4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 53427422
(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 167311390
methyl-N-(2-oxo-2-pyridin-3-ylethyl)-N-prop-2-enylboronamidic acid
CID 123204278
(E)-5,5,5-trifluoro-1-pyridin-3-ylpent-2-en-1-one
CID 19554973
3-cyclopropyl-1-pyridin-3-ylprop-2-en-1-one
CID 123858410
hex-5-enoyl pyridine-3-carboxylate
CID 175156947
3-(2-bromophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 78574297
(E)-3-(2-bromophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 7946379
(E)-3-pyridin-2-yl-1-pyridin-3-ylprop-2-en-1-one
CID 19553305
pent-4-enoyl pyridine-3-carboxylate
CID 175164052
N-[(2-chlorophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide
CID 50981292

Frequently Asked Questions

What is the IUPAC name of 3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of 3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one (CID 68572096) is 3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for 3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for 3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one is C=CCN(C=CC(=O)c1cccnc1)CC=C.
What is the InChIKey of 3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one?
The InChIKey is FLSQMQOWQHQHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-9-16(10-4-2)11-7-14(17)13-6-5-8-15-12-13/h3-8,11-12H,1-2,9-10H2.
What are the key properties of 3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one?
3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 228.29 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(prop-2-enyl)amino]-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 68572096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).