3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one

C16H25N3O — CID 119884612

IUPAC3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one
SMILESCC(N)CC(=O)N1CCN(Cc2ccccc2)CC1C
InChIInChI=1S/C16H25N3O/c1-13(17)10-16(20)19-9-8-18(11-14(19)2)12-15-6-4-3-5-7-15/h3-7,13-14H,8-12,17H2,1-2H3
InChIKeyYJIPTZNBCUDIKS-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.46
Rot. Bonds4

About 3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one

3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one (PubChem CID 119884612) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one
PubChem CID119884612
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one
SMILESCC(N)CC(=O)N1CCN(Cc2ccccc2)CC1C
InChIInChI=1S/C16H25N3O/c1-13(17)10-16(20)19-9-8-18(11-14(19)2)12-15-6-4-3-5-7-15/h3-7,13-14H,8-12,17H2,1-2H3
InChIKeyYJIPTZNBCUDIKS-UHFFFAOYSA-N
XLogP1.46
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 119886406
1-(4-benzyl-2-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propan-1-one
CID 78042643
N-[3-(4-benzyl-2-methylpiperazin-1-yl)-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 75467674
(4-benzyl-2-methylpiperazin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone
CID 169115361
3-[2-(4-benzyl-2-methylpiperazin-1-yl)-2-oxoethyl]-1,3-dihydroindol-2-one
CID 167811788
(2S)-4-benzyl-2-(2-hydroxypropyl)piperazine-1-carboxylic acid
CID 71268527
1-[4-[(5-chloro-2-hydroxyphenyl)methyl]-2-methylpiperazin-1-yl]-2-phenylethanone
CID 77185796
3-amino-1-(2-benzyl-2,8-diazaspiro[4.5]decan-8-yl)butan-1-one
CID 120873764
3-[[4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]benzoic acid
CID 122029240
4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile
CID 126826712

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of 3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one (CID 119884612) is 3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one is CC(N)CC(=O)N1CCN(Cc2ccccc2)CC1C.
What is the InChIKey of 3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one?
The InChIKey is YJIPTZNBCUDIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13(17)10-16(20)19-9-8-18(11-14(19)2)12-15-6-4-3-5-7-15/h3-7,13-14H,8-12,17H2,1-2H3.
What are the key properties of 3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one?
3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one has a molecular weight of 275.40 g/mol, XLogP of 1.46, 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-benzyl-2-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 119884612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).