3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride

C16H25Cl3N4O2 — CID 119874784

IUPAC3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride
SMILESCC(N)CC(=O)NCC(=O)N1CCN(c2cccc(Cl)c2)CC1.Cl.Cl
InChIInChI=1S/C16H23ClN4O2.2ClH/c1-12(18)9-15(22)19-11-16(23)21-7-5-20(6-8-21)14-4-2-3-13(17)10-14;;/h2-4,10,12H,5-9,11,18H2,1H3,(H,19,22);2*1H
InChIKeyLEKKWVDAVWFFEJ-UHFFFAOYSA-N
MW411.76 g/mol
LogP1.69
Rot. Bonds5

About 3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride

3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride (PubChem CID 119874784) has the molecular formula C16H25Cl3N4O2 and a molecular weight of 411.76 g/mol. Its IUPAC name is 3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride
PubChem CID119874784
Molecular FormulaC16H25Cl3N4O2
Molecular Weight411.76 g/mol
Exact Mass410.10
IUPAC Name3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride
SMILESCC(N)CC(=O)NCC(=O)N1CCN(c2cccc(Cl)c2)CC1.Cl.Cl
InChIInChI=1S/C16H23ClN4O2.2ClH/c1-12(18)9-15(22)19-11-16(23)21-7-5-20(6-8-21)14-4-2-3-13(17)10-14;;/h2-4,10,12H,5-9,11,18H2,1H3,(H,19,22);2*1H
InChIKeyLEKKWVDAVWFFEJ-UHFFFAOYSA-N
XLogP1.69
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.76
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylbutanamide
CID 112994499
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 51108233
4-amino-1-[4-(3-chlorophenyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 120564149
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-(methylamino)propanamide
CID 119874775
4-amino-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]pentanamide;dihydrochloride
CID 120565211
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 112994503
1-(4-acetylpiperazin-1-yl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propane-1,3-dione
CID 108944892
(3S)-5-[4-(3-chlorophenyl)piperazin-1-yl]-3-methyl-5-oxopentanoic acid
CID 7317261
2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(oxan-4-yl)acetamide;dihydrochloride
CID 120799779
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-oxo-2-phenylacetamide
CID 113097807
2-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 56548042
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride?
The IUPAC name of 3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride (CID 119874784) is 3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride is CC(N)CC(=O)NCC(=O)N1CCN(c2cccc(Cl)c2)CC1.Cl.Cl.
What is the InChIKey of 3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride?
The InChIKey is LEKKWVDAVWFFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O2.2ClH/c1-12(18)9-15(22)19-11-16(23)21-7-5-20(6-8-21)14-4-2-3-13(17)10-14;;/h2-4,10,12H,5-9,11,18H2,1H3,(H,19,22);2*1H.
What are the key properties of 3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride?
3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride has a molecular weight of 411.76 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]butanamide;dihydrochloride is sourced from PubChem (CID 119874784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).