4-[2-(6-chloro-3-pyridinyl)acetyl]-3-propan-2-ylpiperazin-2-one

C14H18ClN3O2 — CID 71876682

IUPAC4-[2-(6-chloro-3-pyridinyl)acetyl]-3-propan-2-ylpiperazin-2-one
SMILESCC(C)C1C(=O)NCCN1C(=O)Cc1ccc(Cl)nc1
InChIInChI=1S/C14H18ClN3O2/c1-9(2)13-14(20)16-5-6-18(13)12(19)7-10-3-4-11(15)17-8-10/h3-4,8-9,13H,5-7H2,1-2H3,(H,16,20)
InChIKeyKJYOUJDHQWUWGZ-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.26
Rot. Bonds3

About 4-[2-(6-chloro-3-pyridinyl)acetyl]-3-propan-2-ylpiperazin-2-one

4-[2-(6-chloro-3-pyridinyl)acetyl]-3-propan-2-ylpiperazin-2-one (PubChem CID 71876682) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-[2-(6-chloro-3-pyridinyl)acetyl]-3-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(6-chloro-3-pyridinyl)acetyl]-3-propan-2-ylpiperazin-2-one
PubChem CID71876682
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name4-[2-(6-chloro-3-pyridinyl)acetyl]-3-propan-2-ylpiperazin-2-one
SMILESCC(C)C1C(=O)NCCN1C(=O)Cc1ccc(Cl)nc1
InChIInChI=1S/C14H18ClN3O2/c1-9(2)13-14(20)16-5-6-18(13)12(19)7-10-3-4-11(15)17-8-10/h3-4,8-9,13H,5-7H2,1-2H3,(H,16,20)
InChIKeyKJYOUJDHQWUWGZ-UHFFFAOYSA-N
XLogP1.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-propan-2-yl-4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperazin-2-one
CID 97120229
4-pentanoyl-3-propan-2-ylpiperazin-2-one
CID 110873304
4-(3-amino-3-phenylpropanoyl)-3-propan-2-ylpiperazin-2-one
CID 119951226
N-(5-chloro-2-methylphenyl)-3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propanamide
CID 95128318
(3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one
CID 95324238
4-(3-oxo-2-propan-2-ylpiperazine-1-carbonyl)benzamide
CID 166199318
4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)propanoyl]-3-propan-2-ylpiperazin-2-one
CID 166249901
2-(4-chlorophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119473269
4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]-3-propan-2-ylpiperazin-2-one
CID 70769632
4-(4-methoxybenzoyl)-3-propan-2-ylpiperazin-2-one
CID 110873327
methyl 4-[2-[(2S)-2-(2-methylpropyl)-3-oxopiperazin-1-yl]-2-oxoethyl]benzoate
CID 125144565
4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
CID 146093085

Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-chloro-3-pyridinyl)acetyl]-3-propan-2-ylpiperazin-2-one?
The IUPAC name of 4-[2-(6-chloro-3-pyridinyl)acetyl]-3-propan-2-ylpiperazin-2-one (CID 71876682) is 4-[2-(6-chloro-3-pyridinyl)acetyl]-3-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 4-[2-(6-chloro-3-pyridinyl)acetyl]-3-propan-2-ylpiperazin-2-one?
The canonical SMILES for 4-[2-(6-chloro-3-pyridinyl)acetyl]-3-propan-2-ylpiperazin-2-one is CC(C)C1C(=O)NCCN1C(=O)Cc1ccc(Cl)nc1.
What is the InChIKey of 4-[2-(6-chloro-3-pyridinyl)acetyl]-3-propan-2-ylpiperazin-2-one?
The InChIKey is KJYOUJDHQWUWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-9(2)13-14(20)16-5-6-18(13)12(19)7-10-3-4-11(15)17-8-10/h3-4,8-9,13H,5-7H2,1-2H3,(H,16,20).
What are the key properties of 4-[2-(6-chloro-3-pyridinyl)acetyl]-3-propan-2-ylpiperazin-2-one?
4-[2-(6-chloro-3-pyridinyl)acetyl]-3-propan-2-ylpiperazin-2-one has a molecular weight of 295.77 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-chloro-3-pyridinyl)acetyl]-3-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 71876682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).