(2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone

C18H18BrN3O4 — CID 3928743

IUPAC(2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18BrN3O4/c1-26-13-6-7-16(17(12-13)22(24)25)20-8-10-21(11-9-20)18(23)14-4-2-3-5-15(14)19/h2-7,12H,8-11H2,1H3
InChIKeyDPVGGFRRXHGCLL-UHFFFAOYSA-N
MW420.26 g/mol
LogP3.33
Rot. Bonds4

About (2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone

(2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 3928743) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is (2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID3928743
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC Name(2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18BrN3O4/c1-26-13-6-7-16(17(12-13)22(24)25)20-8-10-21(11-9-20)18(23)14-4-2-3-5-15(14)19/h2-7,12H,8-11H2,1H3
InChIKeyDPVGGFRRXHGCLL-UHFFFAOYSA-N
XLogP3.33
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 3943930
(2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30699063
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
(4-tert-butylphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2952451
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2969584
(4-butoxyphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2984528
(2-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 1049087
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
(E)-3-(3,5-dibromo-2-methoxyphenyl)-1-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6140770
[4-(2,4-dimethoxyphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113077894
(2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4158930

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone (CID 3928743) is (2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3ccccc3Br)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is DPVGGFRRXHGCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c1-26-13-6-7-16(17(12-13)22(24)25)20-8-10-21(11-9-20)18(23)14-4-2-3-5-15(14)19/h2-7,12H,8-11H2,1H3.
What are the key properties of (2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone?
(2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 420.26 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3928743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).