2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide

C13H24ClN3O2 — CID 63681324

IUPAC2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(C(=O)C(C)(C)CCl)CC1
InChIInChI=1S/C13H24ClN3O2/c1-4-15-11(18)9-16-5-7-17(8-6-16)12(19)13(2,3)10-14/h4-10H2,1-3H3,(H,15,18)
InChIKeyBNOOJENZZZOCOZ-UHFFFAOYSA-N
MW289.81 g/mol
LogP0.53
Rot. Bonds5

About 2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide

2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide (PubChem CID 63681324) has the molecular formula C13H24ClN3O2 and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide
PubChem CID63681324
Molecular FormulaC13H24ClN3O2
Molecular Weight289.81 g/mol
Exact Mass289.16
IUPAC Name2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCN(C(=O)C(C)(C)CCl)CC1
InChIInChI=1S/C13H24ClN3O2/c1-4-15-11(18)9-16-5-7-17(8-6-16)12(19)13(2,3)10-14/h4-10H2,1-3H3,(H,15,18)
InChIKeyBNOOJENZZZOCOZ-UHFFFAOYSA-N
XLogP0.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 50.53
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

2-[4-(4-chlorobutanoyl)piperazin-1-yl]-N-ethylacetamide
CID 63307721
2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide
CID 63665273
2-(azetidin-1-yl)-N-ethylacetamide
CID 129266397
N-ethyl-2-(4-prop-2-enoylpiperazin-1-yl)acetamide;hydrochloride
CID 173287477
3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
CID 108567619
ethane;N-ethyl-2-pyrrolidin-1-ylacetamide
CID 144584816
2-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]-N-ethylacetamide
CID 54995847
N-ethyl-2-[4-[3-(ethylamino)propanoyl]piperazin-1-yl]acetamide
CID 62834367
N-ethyl-2-[4-[2-(2,2,2-trifluoroethylamino)acetyl]piperazin-1-yl]acetamide
CID 78924430
4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 63665687
N-ethyl-2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazin-1-yl]acetamide
CID 36892657
2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
CID 55119243

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide (CID 63681324) is 2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCN(C(=O)C(C)(C)CCl)CC1.
What is the InChIKey of 2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide?
The InChIKey is BNOOJENZZZOCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN3O2/c1-4-15-11(18)9-16-5-7-17(8-6-16)12(19)13(2,3)10-14/h4-10H2,1-3H3,(H,15,18).
What are the key properties of 2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide?
2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide has a molecular weight of 289.81 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide is sourced from PubChem (CID 63681324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).