(4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone

C22H21BrN4O4 — CID 2901958

IUPAC(4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1
InChIInChI=1S/C22H21BrN4O4/c23-17-5-3-16(4-6-17)22(28)26-11-9-25(10-12-26)18-7-8-21(27(29)30)20(14-18)24-15-19-2-1-13-31-19/h1-8,13-14,24H,9-12,15H2
InChIKeyLUAUBCIKPKEMBD-UHFFFAOYSA-N
MW485.34 g/mol
LogP4.52
Rot. Bonds6

About (4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone

(4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone (PubChem CID 2901958) has the molecular formula C22H21BrN4O4 and a molecular weight of 485.34 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
PubChem CID2901958
Molecular FormulaC22H21BrN4O4
Molecular Weight485.34 g/mol
Exact Mass484.07
IUPAC Name(4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1
InChIInChI=1S/C22H21BrN4O4/c23-17-5-3-16(4-6-17)22(28)26-11-9-25(10-12-26)18-7-8-21(27(29)30)20(14-18)24-15-19-2-1-13-31-19/h1-8,13-14,24H,9-12,15H2
InChIKeyLUAUBCIKPKEMBD-UHFFFAOYSA-N
XLogP4.52
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.34
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 2925419
(3,4-dimethylphenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 17088027
N-(furan-2-ylmethyl)-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline
CID 7103965
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
CID 2973637
N-[[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methyl]pyridine-3-carboxamide
CID 17370149
[4-[4-nitro-3-(2-phenylethylamino)phenyl]piperazin-1-yl]-phenylmethanone
CID 2906218
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2964847
(4-bromophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2887650
(4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone
CID 2888487
(4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 2975856
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 2901331
(3,4-dimethylphenyl)-[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 17324353

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone (CID 2901958) is (4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone is O=C(c1ccc(Br)cc1)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccco3)c2)CC1.
What is the InChIKey of (4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
The InChIKey is LUAUBCIKPKEMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O4/c23-17-5-3-16(4-6-17)22(28)26-11-9-25(10-12-26)18-7-8-21(27(29)30)20(14-18)24-15-19-2-1-13-31-19/h1-8,13-14,24H,9-12,15H2.
What are the key properties of (4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone?
(4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone has a molecular weight of 485.34 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[3-(furan-2-ylmethylamino)-4-nitrophenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 2901958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).