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

C20H27Cl2N3O2 — CID 119877606

IUPAC(3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1cccc(C(C)N2CCN(C(=O)c3cccc(N)c3)CC2)c1.Cl.Cl
InChIInChI=1S/C20H25N3O2.2ClH/c1-15(16-5-4-8-19(14-16)25-2)22-9-11-23(12-10-22)20(24)17-6-3-7-18(21)13-17;;/h3-8,13-15H,9-12,21H2,1-2H3;2*1H
InChIKeyPQIAJIRPVPMHKE-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.64
Rot. Bonds4

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

(3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119877606) has the molecular formula C20H27Cl2N3O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is (3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID119877606
Molecular FormulaC20H27Cl2N3O2
Molecular Weight412.36 g/mol
Exact Mass411.15
IUPAC Name(3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1cccc(C(C)N2CCN(C(=O)c3cccc(N)c3)CC2)c1.Cl.Cl
InChIInChI=1S/C20H25N3O2.2ClH/c1-15(16-5-4-8-19(14-16)25-2)22-9-11-23(12-10-22)20(24)17-6-3-7-18(21)13-17;;/h3-8,13-15H,9-12,21H2,1-2H3;2*1H
InChIKeyPQIAJIRPVPMHKE-UHFFFAOYSA-N
XLogP3.64
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride (CID 119877606) is (3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride is COc1cccc(C(C)N2CCN(C(=O)c3cccc(N)c3)CC2)c1.Cl.Cl.
What is the InChIKey of (3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is PQIAJIRPVPMHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.2ClH/c1-15(16-5-4-8-19(14-16)25-2)22-9-11-23(12-10-22)20(24)17-6-3-7-18(21)13-17;;/h3-8,13-15H,9-12,21H2,1-2H3;2*1H.
What are the key properties of (3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
(3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 412.36 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119877606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).