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

C16H33Cl2N3O — CID 120502799

IUPAC3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCN(CC2CCCCC2)CC1.Cl.Cl
InChIInChI=1S/C16H31N3O.2ClH/c1-13(14(2)17)16(20)19-10-8-18(9-11-19)12-15-6-4-3-5-7-15;;/h13-15H,3-12,17H2,1-2H3;2*1H
InChIKeyLSICIOXQDDPBAC-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.54
Rot. Bonds4

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

3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride (PubChem CID 120502799) has the molecular formula C16H33Cl2N3O and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
PubChem CID120502799
Molecular FormulaC16H33Cl2N3O
Molecular Weight354.37 g/mol
Exact Mass353.20
IUPAC Name3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCN(CC2CCCCC2)CC1.Cl.Cl
InChIInChI=1S/C16H31N3O.2ClH/c1-13(14(2)17)16(20)19-10-8-18(9-11-19)12-15-6-4-3-5-7-15;;/h13-15H,3-12,17H2,1-2H3;2*1H
InChIKeyLSICIOXQDDPBAC-UHFFFAOYSA-N
XLogP2.54
TPSA49.57 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 ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one
CID 119859689
3-amino-1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120503447
3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502642
3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 119859721
2-amino-3-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119851877
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120502681
2-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119843113
1-[4-[(3-aminocyclobutyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 172604246
2-[4-(3-amino-2-methylbutanoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 120502572
3-amino-2-methyl-1-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]butan-1-one;dihydrochloride
CID 120503245
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502825
(2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119886581

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride (CID 120502799) is 3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride is CC(N)C(C)C(=O)N1CCN(CC2CCCCC2)CC1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The InChIKey is LSICIOXQDDPBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O.2ClH/c1-13(14(2)17)16(20)19-10-8-18(9-11-19)12-15-6-4-3-5-7-15;;/h13-15H,3-12,17H2,1-2H3;2*1H.
What are the key properties of 3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride has a molecular weight of 354.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride is sourced from PubChem (CID 120502799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).