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

C16H26Cl3N3O — CID 120502539

IUPAC3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1.Cl.Cl
InChIInChI=1S/C16H24ClN3O.2ClH/c1-12(13(2)18)16(21)20-8-6-19(7-9-20)11-14-4-3-5-15(17)10-14;;/h3-5,10,12-13H,6-9,11,18H2,1-2H3;2*1H
InChIKeyLYRBYUBTUQGCAA-UHFFFAOYSA-N
MW382.76 g/mol
LogP2.81
Rot. Bonds4

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

3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride (PubChem CID 120502539) has the molecular formula C16H26Cl3N3O and a molecular weight of 382.76 g/mol. Its IUPAC name is 3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
PubChem CID120502539
Molecular FormulaC16H26Cl3N3O
Molecular Weight382.76 g/mol
Exact Mass381.11
IUPAC Name3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1.Cl.Cl
InChIInChI=1S/C16H24ClN3O.2ClH/c1-12(13(2)18)16(21)20-8-6-19(7-9-20)11-14-4-3-5-15(17)10-14;;/h3-5,10,12-13H,6-9,11,18H2,1-2H3;2*1H
InChIKeyLYRBYUBTUQGCAA-UHFFFAOYSA-N
XLogP2.81
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.76
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
methyl N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 96574812
2-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one;dihydrochloride
CID 119832630
N-[(2S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31279747
[(2S,3S)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 9183309
methyl 4-[(3-chlorophenyl)methyl]piperazine-1-carboxylate
CID 110399100
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride
CID 168922748
4-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119832689
3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502677
N-[2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 55928827
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19323616
1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 58293892

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride (CID 120502539) is 3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride is CC(N)C(C)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The InChIKey is LYRBYUBTUQGCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O.2ClH/c1-12(13(2)18)16(21)20-8-6-19(7-9-20)11-14-4-3-5-15(17)10-14;;/h3-5,10,12-13H,6-9,11,18H2,1-2H3;2*1H.
What are the key properties of 3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride?
3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride has a molecular weight of 382.76 g/mol, XLogP of 2.81, 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-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride is sourced from PubChem (CID 120502539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).