3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride

C15H24Cl3N3O — CID 119829106

IUPAC3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CC(C)N)CC1.Cl.Cl
InChIInChI=1S/C15H22ClN3O.2ClH/c1-11-3-4-13(16)10-14(11)18-5-7-19(8-6-18)15(20)9-12(2)17;;/h3-4,10,12H,5-9,17H2,1-2H3;2*1H
InChIKeyUZIHTWPOZLTNLG-UHFFFAOYSA-N
MW368.74 g/mol
LogP2.88
Rot. Bonds3

About 3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride

3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119829106) has the molecular formula C15H24Cl3N3O and a molecular weight of 368.74 g/mol. Its IUPAC name is 3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119829106
Molecular FormulaC15H24Cl3N3O
Molecular Weight368.74 g/mol
Exact Mass367.10
IUPAC Name3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CC(C)N)CC1.Cl.Cl
InChIInChI=1S/C15H22ClN3O.2ClH/c1-11-3-4-13(16)10-14(11)18-5-7-19(8-6-18)15(20)9-12(2)17;;/h3-4,10,12H,5-9,17H2,1-2H3;2*1H
InChIKeyUZIHTWPOZLTNLG-UHFFFAOYSA-N
XLogP2.88
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.74
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-2-fluorophenyl)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one
CID 130471020
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119829102
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 46339596
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one
CID 119829060
4-(5-chloro-2-methylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17424002
3-amino-1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119771313
N-[(2R)-butan-2-yl]-4-(5-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 51386952
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119720809
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 90872728
(2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propanamide
CID 8591101
(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120639560

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 119829106) is 3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride is Cc1ccc(Cl)cc1N1CCN(C(=O)CC(C)N)CC1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is UZIHTWPOZLTNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O.2ClH/c1-11-3-4-13(16)10-14(11)18-5-7-19(8-6-18)15(20)9-12(2)17;;/h3-4,10,12H,5-9,17H2,1-2H3;2*1H.
What are the key properties of 3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride?
3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 368.74 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119829106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).