(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone

C20H21BrClN3O5 — CID 27808339

IUPAC(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCCOc1c(Br)cc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1OC
InChIInChI=1S/C20H21BrClN3O5/c1-3-30-19-15(21)10-13(11-18(19)29-2)20(26)24-8-6-23(7-9-24)16-5-4-14(22)12-17(16)25(27)28/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyCDLSHWYMDNPNDD-UHFFFAOYSA-N
MW498.76 g/mol
LogP4.38
Rot. Bonds6

About (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone

(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 27808339) has the molecular formula C20H21BrClN3O5 and a molecular weight of 498.76 g/mol. Its IUPAC name is (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID27808339
Molecular FormulaC20H21BrClN3O5
Molecular Weight498.76 g/mol
Exact Mass497.04
IUPAC Name(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCCOc1c(Br)cc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1OC
InChIInChI=1S/C20H21BrClN3O5/c1-3-30-19-15(21)10-13(11-18(19)29-2)20(26)24-8-6-23(7-9-24)16-5-4-14(22)12-17(16)25(27)28/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyCDLSHWYMDNPNDD-UHFFFAOYSA-N
XLogP4.38
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.76
LogP ≤ 54.38
H-Bond Donors ≤ 50
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-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 27808445
(3-chloro-5-methoxy-4-propoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 26660199
[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-(2,3,5,6-tetrafluoro-4-methoxyphenyl)methanone
CID 17110314
(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 55822321
(3-bromo-4-ethoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 23100243
(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26199641
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
(3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400084
(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42022240
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492
(2-bromo-4-fluorophenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808762
[4-(2-ethoxyphenyl)piperazin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 7922217

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone (CID 27808339) is (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone is CCOc1c(Br)cc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1OC.
What is the InChIKey of (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is CDLSHWYMDNPNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O5/c1-3-30-19-15(21)10-13(11-18(19)29-2)20(26)24-8-6-23(7-9-24)16-5-4-14(22)12-17(16)25(27)28/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone?
(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 498.76 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 27808339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).