(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone

C18H21BrN4O3 — CID 42022240

IUPAC(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESCCOc1c(Br)cc(C(=O)N2CCN(c3cnccn3)CC2)cc1OC
InChIInChI=1S/C18H21BrN4O3/c1-3-26-17-14(19)10-13(11-15(17)25-2)18(24)23-8-6-22(7-9-23)16-12-20-4-5-21-16/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyOXANRMYYPGSLLS-UHFFFAOYSA-N
MW421.30 g/mol
LogP2.61
Rot. Bonds5

About (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone

(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone (PubChem CID 42022240) has the molecular formula C18H21BrN4O3 and a molecular weight of 421.30 g/mol. Its IUPAC name is (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
PubChem CID42022240
Molecular FormulaC18H21BrN4O3
Molecular Weight421.30 g/mol
Exact Mass420.08
IUPAC Name(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
SMILESCCOc1c(Br)cc(C(=O)N2CCN(c3cnccn3)CC2)cc1OC
InChIInChI=1S/C18H21BrN4O3/c1-3-26-17-14(19)10-13(11-15(17)25-2)18(24)23-8-6-22(7-9-23)16-12-20-4-5-21-16/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyOXANRMYYPGSLLS-UHFFFAOYSA-N
XLogP2.61
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-bromo-4-hydroxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 18145986
(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 55822321
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
(4-ethoxy-3-methylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 86938426
(3,5-dimethylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023194
4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 32500986
[4-(6-ethoxypyridazin-3-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 16883464
4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716252
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
CID 119516703
(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methanone
CID 27808339
(3-bromo-4-ethoxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 35864203

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone (CID 42022240) is (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone is CCOc1c(Br)cc(C(=O)N2CCN(c3cnccn3)CC2)cc1OC.
What is the InChIKey of (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
The InChIKey is OXANRMYYPGSLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3/c1-3-26-17-14(19)10-13(11-15(17)25-2)18(24)23-8-6-22(7-9-23)16-12-20-4-5-21-16/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of (3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone?
(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone has a molecular weight of 421.30 g/mol, XLogP of 2.61, 5 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-pyrazin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 42022240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).