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

C17H21BrCl2N4O — CID 120641996

IUPAC(5-amino-2-methylphenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCN(c2ccc(Br)cn2)CC1.Cl.Cl
InChIInChI=1S/C17H19BrN4O.2ClH/c1-12-2-4-14(19)10-15(12)17(23)22-8-6-21(7-9-22)16-5-3-13(18)11-20-16;;/h2-5,10-11H,6-9,19H2,1H3;2*1H
InChIKeyFEDWCDHKMOKFNF-UHFFFAOYSA-N
MW448.19 g/mol
LogP3.54
Rot. Bonds2

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

(5-amino-2-methylphenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 120641996) has the molecular formula C17H21BrCl2N4O and a molecular weight of 448.19 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID120641996
Molecular FormulaC17H21BrCl2N4O
Molecular Weight448.19 g/mol
Exact Mass446.03
IUPAC Name(5-amino-2-methylphenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCN(c2ccc(Br)cn2)CC1.Cl.Cl
InChIInChI=1S/C17H19BrN4O.2ClH/c1-12-2-4-14(19)10-15(12)17(23)22-8-6-21(7-9-22)16-5-3-13(18)11-20-16;;/h2-5,10-11H,6-9,19H2,1H3;2*1H
InChIKeyFEDWCDHKMOKFNF-UHFFFAOYSA-N
XLogP3.54
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.19
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-aminophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride
CID 119946518
(5-amino-2-methylphenyl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone;dihydrochloride
CID 120639560
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
(4-bromo-2-fluorophenyl)-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 58484600
2-amino-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 60945383
(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 120639418
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
4-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]benzenesulfonamide;dihydrochloride
CID 120641426
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
CID 120625090
[3,5-bis(trifluoromethyl)phenyl]-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 55656561
(2-anilinophenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone
CID 35373575
(2,5-dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 925511

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of (5-amino-2-methylphenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride (CID 120641996) is (5-amino-2-methylphenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (5-amino-2-methylphenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (5-amino-2-methylphenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride is Cc1ccc(N)cc1C(=O)N1CCN(c2ccc(Br)cn2)CC1.Cl.Cl.
What is the InChIKey of (5-amino-2-methylphenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is FEDWCDHKMOKFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O.2ClH/c1-12-2-4-14(19)10-15(12)17(23)22-8-6-21(7-9-22)16-5-3-13(18)11-20-16;;/h2-5,10-11H,6-9,19H2,1H3;2*1H.
What are the key properties of (5-amino-2-methylphenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride?
(5-amino-2-methylphenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 448.19 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120641996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).