2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one

C17H27N3O — CID 76892322

IUPAC2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)C(N)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H27N3O/c1-17(2,3)15(18)16(21)20-11-9-19(10-12-20)13-14-7-5-4-6-8-14/h4-8,15H,9-13,18H2,1-3H3
InChIKeyDASBDMKQGUDYIV-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.70
Rot. Bonds3

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

2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one (PubChem CID 76892322) 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)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
PubChem CID76892322
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)C(N)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H27N3O/c1-17(2,3)15(18)16(21)20-11-9-19(10-12-20)13-14-7-5-4-6-8-14/h4-8,15H,9-13,18H2,1-3H3
InChIKeyDASBDMKQGUDYIV-UHFFFAOYSA-N
XLogP1.70
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

(2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 119896976
2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-benzylacetamide
CID 119840188
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
2-amino-1-(4-benzylpiperazin-1-yl)-3-methylpentan-1-one
CID 24704627
(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
(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one;dihydrochloride
CID 119876162
(2R)-2-amino-1-(4-benzyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119399410
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one (CID 76892322) is 2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one is CC(C)(C)C(N)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one?
The InChIKey is DASBDMKQGUDYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-17(2,3)15(18)16(21)20-11-9-19(10-12-20)13-14-7-5-4-6-8-14/h4-8,15H,9-13,18H2,1-3H3.
What are the key properties of 2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one?
2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one has a molecular weight of 289.42 g/mol, XLogP of 1.70, 3 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)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 76892322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).