1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone

C17H27N3O — CID 60684325

IUPAC1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone
SMILESCCC(C)NCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H27N3O/c1-3-15(2)18-13-17(21)20-11-9-19(10-12-20)14-16-7-5-4-6-8-16/h4-8,15,18H,3,9-14H2,1-2H3
InChIKeyAAXWYMLEJZFDJO-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.72
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone

1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone (PubChem CID 60684325) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone
PubChem CID60684325
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone
SMILESCCC(C)NCC(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H27N3O/c1-3-15(2)18-13-17(21)20-11-9-19(10-12-20)14-16-7-5-4-6-8-16/h4-8,15,18H,3,9-14H2,1-2H3
InChIKeyAAXWYMLEJZFDJO-UHFFFAOYSA-N
XLogP1.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzhydrylamino)-1-(4-benzylpiperazin-1-yl)ethanone
CID 55345495
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-(butan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671567
(2R)-2-amino-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]propanamide
CID 119872740
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
methyl N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 112993880
1-(4-benzylpiperazin-1-yl)-2-ethylbutan-1-one
CID 1092017
2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002057
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methyl-3-(methylamino)propanamide
CID 119872748
4-amino-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]pentanamide
CID 120565252
3-amino-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-methylbutanamide
CID 120503600
(2S)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-ethoxybutanamide
CID 95161190

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone (CID 60684325) is 1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone is CCC(C)NCC(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone?
The InChIKey is AAXWYMLEJZFDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-15(2)18-13-17(21)20-11-9-19(10-12-20)14-16-7-5-4-6-8-16/h4-8,15,18H,3,9-14H2,1-2H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone?
1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone has a molecular weight of 289.42 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone is sourced from PubChem (CID 60684325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).