(3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride

C19H24Cl3N3O — CID 119894463

IUPAC(3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCC(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(N)c2)CC1.Cl.Cl
InChIInChI=1S/C19H22ClN3O.2ClH/c1-14(15-5-7-17(20)8-6-15)22-9-11-23(12-10-22)19(24)16-3-2-4-18(21)13-16;;/h2-8,13-14H,9-12,21H2,1H3;2*1H
InChIKeyFCRRAHSVONHXSO-UHFFFAOYSA-N
MW416.78 g/mol
LogP4.28
Rot. Bonds3

About (3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride

(3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119894463) has the molecular formula C19H24Cl3N3O and a molecular weight of 416.78 g/mol. Its IUPAC name is (3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID119894463
Molecular FormulaC19H24Cl3N3O
Molecular Weight416.78 g/mol
Exact Mass415.10
IUPAC Name(3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCC(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(N)c2)CC1.Cl.Cl
InChIInChI=1S/C19H22ClN3O.2ClH/c1-14(15-5-7-17(20)8-6-15)22-9-11-23(12-10-22)19(24)16-3-2-4-18(21)13-16;;/h2-8,13-14H,9-12,21H2,1H3;2*1H
InChIKeyFCRRAHSVONHXSO-UHFFFAOYSA-N
XLogP4.28
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.78
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride (CID 119894463) is (3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride is CC(c1ccc(Cl)cc1)N1CCN(C(=O)c2cccc(N)c2)CC1.Cl.Cl.
What is the InChIKey of (3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is FCRRAHSVONHXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O.2ClH/c1-14(15-5-7-17(20)8-6-15)22-9-11-23(12-10-22)19(24)16-3-2-4-18(21)13-16;;/h2-8,13-14H,9-12,21H2,1H3;2*1H.
What are the key properties of (3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
(3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 416.78 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119894463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).