(3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone

C16H22BrNO3 — CID 110610262

IUPAC(3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
SMILESCCOCC1CCCN(C(=O)c2ccc(OC)c(Br)c2)C1
InChIInChI=1S/C16H22BrNO3/c1-3-21-11-12-5-4-8-18(10-12)16(19)13-6-7-15(20-2)14(17)9-13/h6-7,9,12H,3-5,8,10-11H2,1-2H3
InChIKeyPSDRPIGRYROZDI-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.35
Rot. Bonds5

About (3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone

(3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone (PubChem CID 110610262) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
PubChem CID110610262
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name(3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
SMILESCCOCC1CCCN(C(=O)c2ccc(OC)c(Br)c2)C1
InChIInChI=1S/C16H22BrNO3/c1-3-21-11-12-5-4-8-18(10-12)16(19)13-6-7-15(20-2)14(17)9-13/h6-7,9,12H,3-5,8,10-11H2,1-2H3
InChIKeyPSDRPIGRYROZDI-UHFFFAOYSA-N
XLogP3.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-4-methoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398712
(3-bromo-4-methoxyphenyl)-(4-propylazepan-1-yl)methanone
CID 62078417
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951
[3-(ethoxymethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 110418071
(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226218
(3,4-dimethoxyphenyl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505153
(3-bromo-4-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103841992
(3-amino-4-methoxyphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106585621
(3-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119378962
(4-bromo-3-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113339183
(3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113348315
(4-bromo-3-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 113259178

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone (CID 110610262) is (3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone is CCOCC1CCCN(C(=O)c2ccc(OC)c(Br)c2)C1.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone?
The InChIKey is PSDRPIGRYROZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-3-21-11-12-5-4-8-18(10-12)16(19)13-6-7-15(20-2)14(17)9-13/h6-7,9,12H,3-5,8,10-11H2,1-2H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone?
(3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone has a molecular weight of 356.26 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 110610262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).