(3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone

C16H23BrN2O3 — CID 120573154

IUPAC(3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
SMILESCCOc1c(Br)cc(C(=O)N2CCNC(C)C2C)cc1OC
InChIInChI=1S/C16H23BrN2O3/c1-5-22-15-13(17)8-12(9-14(15)21-4)16(20)19-7-6-18-10(2)11(19)3/h8-11,18H,5-7H2,1-4H3
InChIKeyZRHLPSGRRWBLCL-UHFFFAOYSA-N
MW371.28 g/mol
LogP2.68
Rot. Bonds4

About (3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone

(3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone (PubChem CID 120573154) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is (3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
PubChem CID120573154
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Name(3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
SMILESCCOc1c(Br)cc(C(=O)N2CCNC(C)C2C)cc1OC
InChIInChI=1S/C16H23BrN2O3/c1-5-22-15-13(17)8-12(9-14(15)21-4)16(20)19-7-6-18-10(2)11(19)3/h8-11,18H,5-7H2,1-4H3
InChIKeyZRHLPSGRRWBLCL-UHFFFAOYSA-N
XLogP2.68
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572680
(3,4-dimethoxy-5-prop-2-enylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120572626
(4-butoxy-3-chloro-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120572679
(3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400084
(3-bromo-4-ethoxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 35864203
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
(3-bromo-4-ethoxy-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119634884
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
CID 119516703
[(3R)-3-aminopiperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 124623012
N-[[1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-2-yl]methyl]methanesulfonamide
CID 43073259
(3,5-dimethylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120569818
3-bromo-4-ethoxy-5-methoxy-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119449468

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
The IUPAC name of (3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone (CID 120573154) is (3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for (3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone is CCOc1c(Br)cc(C(=O)N2CCNC(C)C2C)cc1OC.
What is the InChIKey of (3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
The InChIKey is ZRHLPSGRRWBLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-5-22-15-13(17)8-12(9-14(15)21-4)16(20)19-7-6-18-10(2)11(19)3/h8-11,18H,5-7H2,1-4H3.
What are the key properties of (3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone?
(3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone has a molecular weight of 371.28 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 120573154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).