1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one

C14H18ClN3O2 — CID 60637351

IUPAC1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C14H18ClN3O2/c1-10(2)13(19)17-6-8-18(9-7-17)14(20)11-4-3-5-16-12(11)15/h3-5,10H,6-9H2,1-2H3
InChIKeyZDBYVDQLISKBNR-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.68
Rot. Bonds2

About 1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one

1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 60637351) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID60637351
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C14H18ClN3O2/c1-10(2)13(19)17-6-8-18(9-7-17)14(20)11-4-3-5-16-12(11)15/h3-5,10H,6-9H2,1-2H3
InChIKeyZDBYVDQLISKBNR-UHFFFAOYSA-N
XLogP1.68
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.68
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-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110365462
(2-chloro-3-pyridinyl)-(3-hydroxy-3-propan-2-ylazetidin-1-yl)methanone
CID 106812736
4-(2-chloropyridine-3-carbonyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 33006202
(2-chloro-3-pyridinyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 60715997
(2-chloro-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226414
(2-chloro-3-pyridinyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668646
(2-chloro-3-pyridinyl)-(4-methyl-1,4-diazepan-4-ium-1-yl)methanone
CID 2353198
(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159021
(2-chloro-3-pyridinyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 106812646
(2-chloro-3-pyridinyl)-(1,3-thiazolidin-3-yl)methanone
CID 150421157
N-[2-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-4-phenylbenzamide
CID 59559610
1-[4-(2,6-dichloro-3-methylpyridine-4-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 154847922

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one (CID 60637351) is 1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(C(=O)c2cccnc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is ZDBYVDQLISKBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-10(2)13(19)17-6-8-18(9-7-17)14(20)11-4-3-5-16-12(11)15/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one?
1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 295.77 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 60637351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).