(3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone

C21H25BrN2O3 — CID 30291282

IUPAC(3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCOc1cc(Br)c(OC)c(C(=O)N2CCN(CCc3ccccc3)CC2)c1
InChIInChI=1S/C21H25BrN2O3/c1-26-17-14-18(20(27-2)19(22)15-17)21(25)24-12-10-23(11-13-24)9-8-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3
InChIKeyVOIRIGCWFKPHSU-UHFFFAOYSA-N
MW433.35 g/mol
LogP3.47
Rot. Bonds6

About (3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone

(3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 30291282) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is (3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
PubChem CID30291282
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Name(3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCOc1cc(Br)c(OC)c(C(=O)N2CCN(CCc3ccccc3)CC2)c1
InChIInChI=1S/C21H25BrN2O3/c1-26-17-14-18(20(27-2)19(22)15-17)21(25)24-12-10-23(11-13-24)9-8-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3
InChIKeyVOIRIGCWFKPHSU-UHFFFAOYSA-N
XLogP3.47
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-phenylmethanone
CID 110602055
[1-(3,5-dimethoxybenzoyl)piperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 55719269
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891
1-[4-(3-bromo-2,5-dimethoxybenzoyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 24671557
(3-bromo-5-ethyl-2-methoxyphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 50882665
methyl 4-(2-phenylethyl)piperazine-1-carboxylate
CID 1246166
(2-methoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 6422948
(4-methoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 828823
4-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113108846
(3-bromo-2-methoxy-5-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 50882656
N-[2-(4-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 35961140
N-[2-(3-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 113108807

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone (CID 30291282) is (3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone is COc1cc(Br)c(OC)c(C(=O)N2CCN(CCc3ccccc3)CC2)c1.
What is the InChIKey of (3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is VOIRIGCWFKPHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-26-17-14-18(20(27-2)19(22)15-17)21(25)24-12-10-23(11-13-24)9-8-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3.
What are the key properties of (3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
(3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 433.35 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,5-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 30291282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).