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

C19H24Cl3N3O — CID 120639560

IUPAC(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1.Cl.Cl
InChIInChI=1S/C19H22ClN3O.2ClH/c1-13-4-6-16(21)12-17(13)19(24)23-9-7-22(8-10-23)18-11-15(20)5-3-14(18)2;;/h3-6,11-12H,7-10,21H2,1-2H3;2*1H
InChIKeyAZODZCBTKYTNRP-UHFFFAOYSA-N
MW416.78 g/mol
LogP4.35
Rot. Bonds2

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

(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 120639560) has the molecular formula C19H24Cl3N3O and a molecular weight of 416.78 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID120639560
Molecular FormulaC19H24Cl3N3O
Molecular Weight416.78 g/mol
Exact Mass415.10
IUPAC Name(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1.Cl.Cl
InChIInChI=1S/C19H22ClN3O.2ClH/c1-13-4-6-16(21)12-17(13)19(24)23-9-7-22(8-10-23)18-11-15(20)5-3-14(18)2;;/h3-6,11-12H,7-10,21H2,1-2H3;2*1H
InChIKeyAZODZCBTKYTNRP-UHFFFAOYSA-N
XLogP4.35
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.78
LogP ≤ 54.35
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-(2-chlorophenyl)piperazin-1-yl]methanone
CID 120639418
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone;hydrochloride
CID 120619947
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 967184
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-5-piperidin-1-ylsulfonylphenyl)methanone
CID 26877578
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
(5-chloro-2-methoxyphenyl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 71822598
4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
CID 120641426
(5-amino-2-methylphenyl)-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone
CID 120626677
3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119829106
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2097236

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride (CID 120639560) is (5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride is Cc1ccc(N)cc1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1.Cl.Cl.
What is the InChIKey of (5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is AZODZCBTKYTNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O.2ClH/c1-13-4-6-16(21)12-17(13)19(24)23-9-7-22(8-10-23)18-11-15(20)5-3-14(18)2;;/h3-6,11-12H,7-10,21H2,1-2H3;2*1H.
What are the key properties of (5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride?
(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 416.78 g/mol, XLogP of 4.35, 2 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-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120639560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).