2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone

C11H21ClN2O — CID 60808366

IUPAC2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
SMILESCC(C)CCN1CCN(C(=O)CCl)CC1
InChIInChI=1S/C11H21ClN2O/c1-10(2)3-4-13-5-7-14(8-6-13)11(15)9-12/h10H,3-9H2,1-2H3
InChIKeyHDPLMZNCDUNKOD-UHFFFAOYSA-N
MW232.75 g/mol
LogP1.42
Rot. Bonds4

About 2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone

2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone (PubChem CID 60808366) has the molecular formula C11H21ClN2O and a molecular weight of 232.75 g/mol. Its IUPAC name is 2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
PubChem CID60808366
Molecular FormulaC11H21ClN2O
Molecular Weight232.75 g/mol
Exact Mass232.13
IUPAC Name2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
SMILESCC(C)CCN1CCN(C(=O)CCl)CC1
InChIInChI=1S/C11H21ClN2O/c1-10(2)3-4-13-5-7-14(8-6-13)11(15)9-12/h10H,3-9H2,1-2H3
InChIKeyHDPLMZNCDUNKOD-UHFFFAOYSA-N
XLogP1.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 155574433
3-amino-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
CID 60963917
[2-[4-(3-methylbutyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 163778051
1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
CID 67742151
3-(ethylamino)-1-[4-(3-methylbutyl)piperazin-1-yl]butan-1-one
CID 55121642
2-(1-aminocyclobutyl)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 79854884
5-methyl-1-[4-(4-methylpentyl)piperazin-1-yl]hexan-1-one
CID 171725805
ethane;N-methyl-4-(3-methylbutyl)piperazine-1-carboxamide
CID 157028583
3-(aminomethyl)-1-[4-(3-methylbutyl)piperazin-1-yl]pentan-1-one
CID 81087569
2-amino-2-methyl-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
CID 61265445
2-methoxy-1-[4-(3-methylbutyl)piperazin-1-yl]propan-1-one
CID 112686300
1-[4-(3-methylbutyl)piperazin-1-yl]-2-piperidin-4-ylethanone
CID 61030469

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone (CID 60808366) is 2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone is CC(C)CCN1CCN(C(=O)CCl)CC1.
What is the InChIKey of 2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone?
The InChIKey is HDPLMZNCDUNKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClN2O/c1-10(2)3-4-13-5-7-14(8-6-13)11(15)9-12/h10H,3-9H2,1-2H3.
What are the key properties of 2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone has a molecular weight of 232.75 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 60808366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).