(3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C17H26BrClN2O3 — CID 119394773

IUPAC(3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCOc1c(Br)cc(C(=O)N2CCCC(CNC)C2)cc1OC.Cl
InChIInChI=1S/C17H25BrN2O3.ClH/c1-4-23-16-14(18)8-13(9-15(16)22-3)17(21)20-7-5-6-12(11-20)10-19-2;/h8-9,12,19H,4-7,10-11H2,1-3H3;1H
InChIKeyKUKJMXOECWGQJE-UHFFFAOYSA-N
MW421.76 g/mol
LogP3.35
Rot. Bonds6

About (3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

(3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119394773) has the molecular formula C17H26BrClN2O3 and a molecular weight of 421.76 g/mol. Its IUPAC name is (3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119394773
Molecular FormulaC17H26BrClN2O3
Molecular Weight421.76 g/mol
Exact Mass420.08
IUPAC Name(3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCCOc1c(Br)cc(C(=O)N2CCCC(CNC)C2)cc1OC.Cl
InChIInChI=1S/C17H25BrN2O3.ClH/c1-4-23-16-14(18)8-13(9-15(16)22-3)17(21)20-7-5-6-12(11-20)10-19-2;/h8-9,12,19H,4-7,10-11H2,1-3H3;1H
InChIKeyKUKJMXOECWGQJE-UHFFFAOYSA-N
XLogP3.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.76
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 124623012
(3-bromo-4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398712
(3-bromo-4-ethoxy-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119634884
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-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
CID 119516703
(3-ethoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397688
[4-(methylaminomethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone;hydrochloride
CID 119543739
[3-(methylaminomethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119398801
(3-bromo-4-ethoxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 35864203
[3-(hydroxymethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 110294879
(4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61205449

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119394773) is (3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CCOc1c(Br)cc(C(=O)N2CCCC(CNC)C2)cc1OC.Cl.
What is the InChIKey of (3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is KUKJMXOECWGQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O3.ClH/c1-4-23-16-14(18)8-13(9-15(16)22-3)17(21)20-7-5-6-12(11-20)10-19-2;/h8-9,12,19H,4-7,10-11H2,1-3H3;1H.
What are the key properties of (3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
(3-bromo-4-ethoxy-5-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 421.76 g/mol, XLogP of 3.35, 6 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)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119394773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).