(2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone

C19H19BrClN3O3 — CID 2919949

IUPAC(2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2Cl)CC(C)N1C(=O)c1ccccc1Br
InChIInChI=1S/C19H19BrClN3O3/c1-12-10-22(18-8-7-14(24(26)27)9-17(18)21)11-13(2)23(12)19(25)15-5-3-4-6-16(15)20/h3-9,12-13H,10-11H2,1-2H3
InChIKeyFZNNXZIRZUWCDV-UHFFFAOYSA-N
MW452.74 g/mol
LogP4.75
Rot. Bonds3

About (2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone

(2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone (PubChem CID 2919949) has the molecular formula C19H19BrClN3O3 and a molecular weight of 452.74 g/mol. Its IUPAC name is (2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone
PubChem CID2919949
Molecular FormulaC19H19BrClN3O3
Molecular Weight452.74 g/mol
Exact Mass451.03
IUPAC Name(2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2Cl)CC(C)N1C(=O)c1ccccc1Br
InChIInChI=1S/C19H19BrClN3O3/c1-12-10-22(18-8-7-14(24(26)27)9-17(18)21)11-13(2)23(12)19(25)15-5-3-4-6-16(15)20/h3-9,12-13H,10-11H2,1-2H3
InChIKeyFZNNXZIRZUWCDV-UHFFFAOYSA-N
XLogP4.75
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.74
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone
CID 7289674
[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 11881636
[1-(2-bromophenyl)-5-methyltriazol-4-yl]-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 66551848
(2R)-1-(benzenesulfonyl)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazine
CID 7319814
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
(3-bromophenyl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 2888815
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
(4-bromo-3-methoxynaphthalen-2-yl)-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]methanone
CID 17116482
(2-bromo-4-nitrophenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 170995619
(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868378
1-[2-[4-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]phenyl]ethanone
CID 66551459

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone (CID 2919949) is (2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone is CC1CN(c2ccc([N+](=O)[O-])cc2Cl)CC(C)N1C(=O)c1ccccc1Br.
What is the InChIKey of (2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone?
The InChIKey is FZNNXZIRZUWCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O3/c1-12-10-22(18-8-7-14(24(26)27)9-17(18)21)11-13(2)23(12)19(25)15-5-3-4-6-16(15)20/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of (2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone?
(2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone has a molecular weight of 452.74 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-(2-chloro-4-nitrophenyl)-2,6-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 2919949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).