1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one

C18H28ClN3O — CID 146098671

IUPAC1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one
SMILESCCC(C)C1CN(Cc2ccc(C)nc2)CCN1C(=O)C(C)Cl
InChIInChI=1S/C18H28ClN3O/c1-5-13(2)17-12-21(8-9-22(17)18(23)15(4)19)11-16-7-6-14(3)20-10-16/h6-7,10,13,15,17H,5,8-9,11-12H2,1-4H3
InChIKeyGKVKZQRWEGWIOM-UHFFFAOYSA-N
MW337.90 g/mol
LogP3.08
Rot. Bonds5

About 1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one

1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one (PubChem CID 146098671) has the molecular formula C18H28ClN3O and a molecular weight of 337.90 g/mol. Its IUPAC name is 1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one.

Molecular Properties

Compound Name1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one
PubChem CID146098671
Molecular FormulaC18H28ClN3O
Molecular Weight337.90 g/mol
Exact Mass337.19
IUPAC Name1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one
SMILESCCC(C)C1CN(Cc2ccc(C)nc2)CCN1C(=O)C(C)Cl
InChIInChI=1S/C18H28ClN3O/c1-5-13(2)17-12-21(8-9-22(17)18(23)15(4)19)11-16-7-6-14(3)20-10-16/h6-7,10,13,15,17H,5,8-9,11-12H2,1-4H3
InChIKeyGKVKZQRWEGWIOM-UHFFFAOYSA-N
XLogP3.08
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.90
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-[(2R)-2-[(2S)-butan-2-yl]-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]propan-1-one
CID 129445981
1-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 104823895
2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]-1-[(1-propan-2-yltetrazol-5-yl)methyl]piperazine
CID 75431223
1-[(6-methyl-3-pyridinyl)methyl]azetidine-3-carboxylic acid
CID 104823904
1-[2-(4-methoxyphenyl)-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]ethanone
CID 110109739
1-[(6-methyl-3-pyridinyl)methyl]-3-propan-2-ylpiperazine
CID 64952393
(2S)-4-benzyl-N-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 125020372
3-methyl-1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-one
CID 62995501
N-ethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-amine
CID 62994803
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469
2-chloro-1-[2,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrol-3-yl]propan-1-one
CID 62990054
2-[4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]ethanamine
CID 134406832

Frequently Asked Questions

What is the IUPAC name of 1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one?
The IUPAC name of 1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one (CID 146098671) is 1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one.
What is the SMILES notation for 1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one?
The canonical SMILES for 1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one is CCC(C)C1CN(Cc2ccc(C)nc2)CCN1C(=O)C(C)Cl.
What is the InChIKey of 1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one?
The InChIKey is GKVKZQRWEGWIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O/c1-5-13(2)17-12-21(8-9-22(17)18(23)15(4)19)11-16-7-6-14(3)20-10-16/h6-7,10,13,15,17H,5,8-9,11-12H2,1-4H3.
What are the key properties of 1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one?
1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one has a molecular weight of 337.90 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butan-2-yl-4-[(6-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-chloropropan-1-one is sourced from PubChem (CID 146098671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).