(2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride

C20H27Cl2N3O3 — CID 119946117

IUPAC(2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3ccccc3N)CC2)c1.Cl.Cl
InChIInChI=1S/C20H25N3O3.2ClH/c1-25-16-7-8-19(26-2)15(13-16)14-22-9-11-23(12-10-22)20(24)17-5-3-4-6-18(17)21;;/h3-8,13H,9-12,14,21H2,1-2H3;2*1H
InChIKeyFPWYLXRMEXUGFY-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.09
Rot. Bonds5

About (2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride

(2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 119946117) has the molecular formula C20H27Cl2N3O3 and a molecular weight of 428.36 g/mol. Its IUPAC name is (2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID119946117
Molecular FormulaC20H27Cl2N3O3
Molecular Weight428.36 g/mol
Exact Mass427.14
IUPAC Name(2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3ccccc3N)CC2)c1.Cl.Cl
InChIInChI=1S/C20H25N3O3.2ClH/c1-25-16-7-8-19(26-2)15(13-16)14-22-9-11-23(12-10-22)20(24)17-5-3-4-6-18(17)21;;/h3-8,13H,9-12,14,21H2,1-2H3;2*1H
InChIKeyFPWYLXRMEXUGFY-UHFFFAOYSA-N
XLogP3.09
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(2-phenylphenyl)methanone
CID 37280250
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 37278947
[4-(2-aminobenzoyl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 119944903
(5-bromo-2-hydroxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 52892945
1-benzofuran-2-yl-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 37351016
(3,4-dimethoxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131708
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(1H-indazol-7-yl)methanone
CID 37278337
3-[4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl]benzonitrile
CID 37350895
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 37279771
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 19294948
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 17463626
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-(7-fluoroquinoxalin-5-yl)methanone
CID 112844489

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (CID 119946117) is (2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is COc1ccc(OC)c(CN2CCN(C(=O)c3ccccc3N)CC2)c1.Cl.Cl.
What is the InChIKey of (2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is FPWYLXRMEXUGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.2ClH/c1-25-16-7-8-19(26-2)15(13-16)14-22-9-11-23(12-10-22)20(24)17-5-3-4-6-18(17)21;;/h3-8,13H,9-12,14,21H2,1-2H3;2*1H.
What are the key properties of (2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
(2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 428.36 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119946117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).