2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide

C12H22ClN3O2 — CID 63307721

IUPAC2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(C(=O)CCCCl)CC1
InChIInChI=1S/C12H22ClN3O2/c1-2-14-11(17)10-15-6-8-16(9-7-15)12(18)4-3-5-13/h2-10H2,1H3,(H,14,17)
InChIKeyPMXHREITIXERON-UHFFFAOYSA-N
MW275.78 g/mol
LogP0.29
Rot. Bonds6

About 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide

2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide (PubChem CID 63307721) has the molecular formula C12H22ClN3O2 and a molecular weight of 275.78 g/mol. Its IUPAC name is 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide
PubChem CID63307721
Molecular FormulaC12H22ClN3O2
Molecular Weight275.78 g/mol
Exact Mass275.14
IUPAC Name2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(C(=O)CCCCl)CC1
InChIInChI=1S/C12H22ClN3O2/c1-2-14-11(17)10-15-6-8-16(9-7-15)12(18)4-3-5-13/h2-10H2,1H3,(H,14,17)
InChIKeyPMXHREITIXERON-UHFFFAOYSA-N
XLogP0.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[4-[3-(ethylamino)propanoyl]piperazin-1-yl]acetamide
CID 62834367
2-[4-(3-chloropropanoyl)piperazin-1-yl]-N-propylacetamide
CID 54874647
2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566578
2-[4-(4-hydroxybutanoyl)piperazin-1-yl]-N-propylacetamide
CID 79203329
N-ethyl-2-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]acetamide
CID 78924430
2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide
CID 63681324
N-ethyl-2-[4-[3-(ethylamino)butanoyl]piperazin-1-yl]acetamide
CID 62837069
2-[4-(3-chloropropanoyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 54875154
methyl 3-[4-(4-chlorobutanoyl)piperazin-1-yl]propanoate
CID 115534236
2-(azetidin-1-yl)-N-ethylacetamide
CID 129266397
4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
CID 63308674
N-ethyl-2-(4-prop-2-enoylpiperazin-1-yl)acetamide;hydrochloride
CID 173287477

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide (CID 63307721) is 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCN(C(=O)CCCCl)CC1.
What is the InChIKey of 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide?
The InChIKey is PMXHREITIXERON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O2/c1-2-14-11(17)10-15-6-8-16(9-7-15)12(18)4-3-5-13/h2-10H2,1H3,(H,14,17).
What are the key properties of 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide?
2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide has a molecular weight of 275.78 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 63307721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).