4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide

C12H22ClN3O2 — CID 63665687

IUPAC4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(C(=O)C(C)(C)CCl)CC1
InChIInChI=1S/C12H22ClN3O2/c1-12(2,9-13)10(17)15-5-7-16(8-6-15)11(18)14(3)4/h5-9H2,1-4H3
InChIKeyRAOGWOUQJQAESW-UHFFFAOYSA-N
MW275.78 g/mol
LogP1.08
Rot. Bonds2

About 4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide

4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 63665687) has the molecular formula C12H22ClN3O2 and a molecular weight of 275.78 g/mol. Its IUPAC name is 4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide
PubChem CID63665687
Molecular FormulaC12H22ClN3O2
Molecular Weight275.78 g/mol
Exact Mass275.14
IUPAC Name4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide
SMILESCN(C)C(=O)N1CCN(C(=O)C(C)(C)CCl)CC1
InChIInChI=1S/C12H22ClN3O2/c1-12(2,9-13)10(17)15-5-7-16(8-6-15)11(18)14(3)4/h5-9H2,1-4H3
InChIKeyRAOGWOUQJQAESW-UHFFFAOYSA-N
XLogP1.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 51.08
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

3-chloro-2,2-dimethyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
CID 108567619
3-chloro-1-(4-cyclopentylpiperazin-1-yl)-2,2-dimethylpropan-1-one
CID 55245823
3-chloro-2,2-dimethyl-1-(4-propylpiperidin-1-yl)propan-1-one
CID 63666746
3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one
CID 63663845
2-[4-(3-chloro-2,2-dimethylpropanoyl)piperazin-1-yl]-N-ethylacetamide
CID 63681324
2-[4-(3-chloro-2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]acetamide
CID 63665273
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 63663822
5-[4-(dimethylcarbamoyl)piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62935437
1-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-chloro-2,2-dimethylpropan-1-one
CID 108569973
ethyl 1-(3-chloro-2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 63679178
4-(2-amino-3,3-dimethylbutanoyl)-N,N-dimethylpiperazine-1-carboxamide
CID 76894523
3-[4-(dimethylcarbamoyl)piperazin-1-yl]-3-oxopropanoic acid
CID 62231766

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide (CID 63665687) is 4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide is CN(C)C(=O)N1CCN(C(=O)C(C)(C)CCl)CC1.
What is the InChIKey of 4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is RAOGWOUQJQAESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN3O2/c1-12(2,9-13)10(17)15-5-7-16(8-6-15)11(18)14(3)4/h5-9H2,1-4H3.
What are the key properties of 4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide?
4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 275.78 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2,2-dimethylpropanoyl)-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 63665687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).