3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride

C17H34Cl2N4O2 — CID 120502642

IUPAC3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1.Cl.Cl
InChIInChI=1S/C17H32N4O2.2ClH/c1-14(15(2)18)17(23)21-11-9-19(10-12-21)13-16(22)20-7-5-3-4-6-8-20;;/h14-15H,3-13,18H2,1-2H3;2*1H
InChIKeyKCQUPUYGFDAVTN-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.36
Rot. Bonds4

About 3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride

3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride (PubChem CID 120502642) has the molecular formula C17H34Cl2N4O2 and a molecular weight of 397.39 g/mol. Its IUPAC name is 3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
PubChem CID120502642
Molecular FormulaC17H34Cl2N4O2
Molecular Weight397.39 g/mol
Exact Mass396.21
IUPAC Name3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1.Cl.Cl
InChIInChI=1S/C17H32N4O2.2ClH/c1-14(15(2)18)17(23)21-11-9-19(10-12-21)13-16(22)20-7-5-3-4-6-8-20;;/h14-15H,3-13,18H2,1-2H3;2*1H
InChIKeyKCQUPUYGFDAVTN-UHFFFAOYSA-N
XLogP1.36
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride with MolForge

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Related Compounds

3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one
CID 120503693
(2S)-2-amino-3-methyl-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833980
2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 120502572
3-amino-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 119844153
3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502799
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502825
2-(4-acetylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 14226088
3-amino-2-methyl-3-phenyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one
CID 119876007
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120502681
2-[4-(1-aminoethyl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 63595543
2-(4-propan-2-ylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 20613836
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 62309888

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride (CID 120502642) is 3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride is CC(N)C(C)C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The InChIKey is KCQUPUYGFDAVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O2.2ClH/c1-14(15(2)18)17(23)21-11-9-19(10-12-21)13-16(22)20-7-5-3-4-6-8-20;;/h14-15H,3-13,18H2,1-2H3;2*1H.
What are the key properties of 3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride has a molecular weight of 397.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride is sourced from PubChem (CID 120502642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).