2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide

C18H24ClN3O2 — CID 162812191

IUPAC2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@H]1CC
InChIInChI=1S/C18H24ClN3O2/c1-3-7-21-17(23)11-14-6-9-22(12-13(14)4-2)18(24)15-5-8-20-16(19)10-15/h3,5,8,10,13-14H,1,4,6-7,9,11-12H2,2H3,(H,21,23)/t13-,14+/m1/s1
InChIKeyFLMLEHWDAWZNNF-KGLIPLIRSA-N
MW349.86 g/mol
LogP2.92
Rot. Bonds6

About 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide

2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide (PubChem CID 162812191) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide
PubChem CID162812191
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@H]1CC
InChIInChI=1S/C18H24ClN3O2/c1-3-7-21-17(23)11-14-6-9-22(12-13(14)4-2)18(24)15-5-8-20-16(19)10-15/h3,5,8,10,13-14H,1,4,6-7,9,11-12H2,2H3,(H,21,23)/t13-,14+/m1/s1
InChIKeyFLMLEHWDAWZNNF-KGLIPLIRSA-N
XLogP2.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 163062847
2-[(3R,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 11942993
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide
CID 163072541
1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide
CID 162874755
2-(3-ethyl-1-hexanoylpiperidin-4-yl)-N-prop-2-enylacetamide
CID 78522758
(2-chloro-4-pyridinyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 89194471
(2-chloro-4-pyridinyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 103857585
2-[(3R,4S)-3-[2-(4-acetyl-1,4-diazepan-1-ium-1-yl)ethyl]-1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]acetate
CID 25312874
(2-chloro-4-pyridinyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974569
(3-ethyl-4-hydroxypiperidin-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 106753502
2-[(3S,4S)-1-benzoyl-3-ethylpiperidin-4-yl]-N-cyclohexylacetamide
CID 162804419
2-(1-benzoyl-3-ethylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 163182330

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide (CID 162812191) is 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide is C=CCNC(=O)C[C@@H]1CCN(C(=O)c2ccnc(Cl)c2)C[C@H]1CC.
What is the InChIKey of 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide?
The InChIKey is FLMLEHWDAWZNNF-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-3-7-21-17(23)11-14-6-9-22(12-13(14)4-2)18(24)15-5-8-20-16(19)10-15/h3,5,8,10,13-14H,1,4,6-7,9,11-12H2,2H3,(H,21,23)/t13-,14+/m1/s1.
What are the key properties of 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide?
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide has a molecular weight of 349.86 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 162812191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).