(3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride

C14H20BrClN2O3 — CID 119400084

IUPAC(3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
SMILESCCOc1c(Br)cc(C(=O)N2CCNCC2)cc1OC.Cl
InChIInChI=1S/C14H19BrN2O3.ClH/c1-3-20-13-11(15)8-10(9-12(13)19-2)14(18)17-6-4-16-5-7-17;/h8-9,16H,3-7H2,1-2H3;1H
InChIKeyZTQXYBGSTOODOL-UHFFFAOYSA-N
MW379.68 g/mol
LogP2.32
Rot. Bonds4

About (3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride

(3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride (PubChem CID 119400084) has the molecular formula C14H20BrClN2O3 and a molecular weight of 379.68 g/mol. Its IUPAC name is (3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name(3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
PubChem CID119400084
Molecular FormulaC14H20BrClN2O3
Molecular Weight379.68 g/mol
Exact Mass378.03
IUPAC Name(3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
SMILESCCOc1c(Br)cc(C(=O)N2CCNCC2)cc1OC.Cl
InChIInChI=1S/C14H19BrN2O3.ClH/c1-3-20-13-11(15)8-10(9-12(13)19-2)14(18)17-6-4-16-5-7-17;/h8-9,16H,3-7H2,1-2H3;1H
InChIKeyZTQXYBGSTOODOL-UHFFFAOYSA-N
XLogP2.32
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.68
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
CID 119516703
(3-bromo-4-ethoxy-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119634884
4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 32500986
(3,5-dimethoxy-4-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403756
(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 55822321
(3-bromo-4-ethoxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 35864203
(3-ethoxy-4-methoxyphenyl)-piperazin-1-ylmethanone
CID 39260978
[1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone
CID 33362988
[4-(difluoromethoxy)-3,5-dimethoxyphenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119403962
[(3R)-3-aminopiperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 124623012
(3-bromo-4-ethoxy-5-methoxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone
CID 120573154

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of (3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride (CID 119400084) is (3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for (3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for (3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride is CCOc1c(Br)cc(C(=O)N2CCNCC2)cc1OC.Cl.
What is the InChIKey of (3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is ZTQXYBGSTOODOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3.ClH/c1-3-20-13-11(15)8-10(9-12(13)19-2)14(18)17-6-4-16-5-7-17;/h8-9,16H,3-7H2,1-2H3;1H.
What are the key properties of (3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride?
(3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 379.68 g/mol, XLogP of 2.32, 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)-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 119400084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).