1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride

C19H26Cl3N3O — CID 86606198

IUPAC1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride
SMILESCl.Cl.Cl.Nc1ccc(C(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3O.3ClH/c20-18-8-6-17(7-9-18)19(23)15-22-12-10-21(11-13-22)14-16-4-2-1-3-5-16;;;/h1-9H,10-15,20H2;3*1H
InChIKeyUKRNKRXMMFQVAL-UHFFFAOYSA-N
MW418.80 g/mol
LogP3.53
Rot. Bonds5

About 1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride

1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride (PubChem CID 86606198) has the molecular formula C19H26Cl3N3O and a molecular weight of 418.80 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride
PubChem CID86606198
Molecular FormulaC19H26Cl3N3O
Molecular Weight418.80 g/mol
Exact Mass417.11
IUPAC Name1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride
SMILESCl.Cl.Cl.Nc1ccc(C(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3O.3ClH/c20-18-8-6-17(7-9-18)19(23)15-22-12-10-21(11-13-22)14-16-4-2-1-3-5-16;;;/h1-9H,10-15,20H2;3*1H
InChIKeyUKRNKRXMMFQVAL-UHFFFAOYSA-N
XLogP3.53
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.80
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 171668811
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride
CID 53387984
2-(4-benzylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)ethanone
CID 28806
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-[4-(2-phenylethyl)phenyl]-2-piperidin-1-ylethanone
CID 54451511
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-2-phenylethanone
CID 110358796
1-(4-benzylpiperazin-1-yl)butan-2-one
CID 22120198
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
5-(4-benzylpiperazin-1-yl)-1-phenylpentan-1-one
CID 59229808
4-amino-N-[2-(4-benzylpiperazin-1-yl)phenyl]-N-methylbenzamide
CID 139916941

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride?
The IUPAC name of 1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride (CID 86606198) is 1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride.
What is the SMILES notation for 1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride?
The canonical SMILES for 1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride is Cl.Cl.Cl.Nc1ccc(C(=O)CN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride?
The InChIKey is UKRNKRXMMFQVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O.3ClH/c20-18-8-6-17(7-9-18)19(23)15-22-12-10-21(11-13-22)14-16-4-2-1-3-5-16;;;/h1-9H,10-15,20H2;3*1H.
What are the key properties of 1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride?
1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride has a molecular weight of 418.80 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride is sourced from PubChem (CID 86606198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).