2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one

C17H27N3O — CID 24704627

IUPAC2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H27N3O/c1-3-14(2)16(18)17(21)20-11-9-19(10-12-20)13-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13,18H2,1-2H3
InChIKeyZZMJQSCMEGPXAV-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.70
Rot. Bonds5

About 2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one

2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one (PubChem CID 24704627) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
PubChem CID24704627
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H27N3O/c1-3-14(2)16(18)17(21)20-11-9-19(10-12-20)13-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13,18H2,1-2H3
InChIKeyZZMJQSCMEGPXAV-UHFFFAOYSA-N
XLogP1.70
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-methylpentan-1-one;dihydrochloride
CID 119873857
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
2-amino-3-methyl-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentan-1-one
CID 6305993
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 76892322
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
2-[4-[(2S)-2-amino-3-methylpentanoyl]piperazin-1-yl]acetic acid
CID 61173409
(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride
CID 171689425
3-amino-4-(4-benzylpiperazin-1-yl)-4-oxobutanoic acid
CID 64896822

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one?
The IUPAC name of 2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one (CID 24704627) is 2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one.
What is the SMILES notation for 2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one?
The canonical SMILES for 2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one is CCC(C)C(N)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one?
The InChIKey is ZZMJQSCMEGPXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-14(2)16(18)17(21)20-11-9-19(10-12-20)13-15-7-5-4-6-8-15/h4-8,14,16H,3,9-13,18H2,1-2H3.
What are the key properties of 2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one?
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one has a molecular weight of 289.42 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one is sourced from PubChem (CID 24704627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).