1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride

C16H33Cl2N3O — CID 119860173

IUPAC1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
SMILESCC(C)(C)CCN1CCN(C(=O)CC2CCCN2)CC1.Cl.Cl
InChIInChI=1S/C16H31N3O.2ClH/c1-16(2,3)6-8-18-9-11-19(12-10-18)15(20)13-14-5-4-7-17-14;;/h14,17H,4-13H2,1-3H3;2*1H
InChIKeyGAOGGKBWXJNWJB-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.55
Rot. Bonds4

About 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride

1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride (PubChem CID 119860173) has the molecular formula C16H33Cl2N3O and a molecular weight of 354.37 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
PubChem CID119860173
Molecular FormulaC16H33Cl2N3O
Molecular Weight354.37 g/mol
Exact Mass353.20
IUPAC Name1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
SMILESCC(C)(C)CCN1CCN(C(=O)CC2CCCN2)CC1.Cl.Cl
InChIInChI=1S/C16H31N3O.2ClH/c1-16(2,3)6-8-18-9-11-19(12-10-18)15(20)13-14-5-4-7-17-14;;/h14,17H,4-13H2,1-3H3;2*1H
InChIKeyGAOGGKBWXJNWJB-UHFFFAOYSA-N
XLogP2.55
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119708849
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119834001
N-ethyl-2-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]acetamide;dihydrochloride
CID 119844022
2-pyrrolidin-2-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 61364492
1-(4-tert-butylpiperazin-1-yl)-2-piperidin-2-ylethanone
CID 61430399
1-[4-(2-phenylethyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119838033
1-(azocan-1-yl)-2-pyrrolidin-2-ylethanone
CID 61372180
2-pyrrolidin-2-yl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]ethanone
CID 119752121
1-(4-cyclobutylpiperazin-1-yl)-2-pyrrolidin-2-ylethanone;dihydrochloride
CID 119887210
N-(4-methylcyclohexyl)-2-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]acetamide;dihydrochloride
CID 119876672
2-pyrrolidin-2-yl-1-thiomorpholin-4-ylethanone;hydrochloride
CID 119705182
N,N-diethyl-2-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]acetamide
CID 119837520

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
The IUPAC name of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride (CID 119860173) is 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
The canonical SMILES for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride is CC(C)(C)CCN1CCN(C(=O)CC2CCCN2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
The InChIKey is GAOGGKBWXJNWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O.2ClH/c1-16(2,3)6-8-18-9-11-19(12-10-18)15(20)13-14-5-4-7-17-14;;/h14,17H,4-13H2,1-3H3;2*1H.
What are the key properties of 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride?
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride has a molecular weight of 354.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-pyrrolidin-2-ylethanone;dihydrochloride is sourced from PubChem (CID 119860173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).