(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride

C20H27Cl2N3O — CID 120640078

IUPAC(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCc1cccc(CN2CCN(C(=O)c3cc(N)ccc3C)CC2)c1.Cl.Cl
InChIInChI=1S/C20H25N3O.2ClH/c1-15-4-3-5-17(12-15)14-22-8-10-23(11-9-22)20(24)19-13-18(21)7-6-16(19)2;;/h3-7,12-13H,8-11,14,21H2,1-2H3;2*1H
InChIKeyGGGYYPDHROLHIA-UHFFFAOYSA-N
MW396.36 g/mol
LogP3.69
Rot. Bonds3

About (5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride

(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 120640078) has the molecular formula C20H27Cl2N3O and a molecular weight of 396.36 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID120640078
Molecular FormulaC20H27Cl2N3O
Molecular Weight396.36 g/mol
Exact Mass395.15
IUPAC Name(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCc1cccc(CN2CCN(C(=O)c3cc(N)ccc3C)CC2)c1.Cl.Cl
InChIInChI=1S/C20H25N3O.2ClH/c1-15-4-3-5-17(12-15)14-22-8-10-23(11-9-22)20(24)19-13-18(21)7-6-16(19)2;;/h3-7,12-13H,8-11,14,21H2,1-2H3;2*1H
InChIKeyGGGYYPDHROLHIA-UHFFFAOYSA-N
XLogP3.69
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119832324
(2,3-dichlorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325337
(5-amino-2-methylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 120647849
(5-amino-2-methylphenyl)-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]methanone
CID 120646222
(5-amino-2-methylphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120615794
(5-amino-2-methylphenyl)-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120640919
(1,5-dimethylpyrazol-4-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19478078
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 9105727
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 55465377
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride (CID 120640078) is (5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is Cc1cccc(CN2CCN(C(=O)c3cc(N)ccc3C)CC2)c1.Cl.Cl.
What is the InChIKey of (5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is GGGYYPDHROLHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.2ClH/c1-15-4-3-5-17(12-15)14-22-8-10-23(11-9-22)20(24)19-13-18(21)7-6-16(19)2;;/h3-7,12-13H,8-11,14,21H2,1-2H3;2*1H.
What are the key properties of (5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride?
(5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 396.36 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120640078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).