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

C19H28ClN3O2 — CID 163072541

IUPAC2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide
SMILESCC[C@@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)N(CC)CC
InChIInChI=1S/C19H28ClN3O2/c1-4-14-13-23(19(25)16-7-9-21-17(20)11-16)10-8-15(14)12-18(24)22(5-2)6-3/h7,9,11,14-15H,4-6,8,10,12-13H2,1-3H3/t14-,15+/m1/s1
InChIKeyMFJYICDXZCAPHO-CABCVRRESA-N
MW365.91 g/mol
LogP3.48
Rot. Bonds6

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

2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide (PubChem CID 163072541) has the molecular formula C19H28ClN3O2 and a molecular weight of 365.91 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide
PubChem CID163072541
Molecular FormulaC19H28ClN3O2
Molecular Weight365.91 g/mol
Exact Mass365.19
IUPAC Name2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide
SMILESCC[C@@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)N(CC)CC
InChIInChI=1S/C19H28ClN3O2/c1-4-14-13-23(19(25)16-7-9-21-17(20)11-16)10-8-15(14)12-18(24)22(5-2)6-3/h7,9,11,14-15H,4-6,8,10,12-13H2,1-3H3/t14-,15+/m1/s1
InChIKeyMFJYICDXZCAPHO-CABCVRRESA-N
XLogP3.48
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]acetyl]piperidine-4-carboxamide
CID 162874755
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-prop-2-enylacetamide
CID 162812191
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-chloro-4-pyridinyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 63091284
(2-chloro-4-pyridinyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 89194471
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
(3-ethyl-4-hydroxypiperidin-1-yl)-(2-methyl-4-pyridinyl)methanone
CID 106753502
(2-chloro-4-pyridinyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 60974569
1-(2-chloropyridine-4-carbonyl)-N,N-dimethylpiperidine-4-carboxamide
CID 47124151
(2-chloro-4-pyridinyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 103857585
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 162813516

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide (CID 163072541) is 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide is CC[C@@H]1CN(C(=O)c2ccnc(Cl)c2)CC[C@H]1CC(=O)N(CC)CC.
What is the InChIKey of 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide?
The InChIKey is MFJYICDXZCAPHO-CABCVRRESA-N. The full InChI is InChI=1S/C19H28ClN3O2/c1-4-14-13-23(19(25)16-7-9-21-17(20)11-16)10-8-15(14)12-18(24)22(5-2)6-3/h7,9,11,14-15H,4-6,8,10,12-13H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of 2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide?
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N,N-diethylacetamide has a molecular weight of 365.91 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 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,N-diethylacetamide is sourced from PubChem (CID 163072541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).