(3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone

C14H18BrNO3 — CID 113348315

IUPAC(3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC(C)C(O)C2)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-9-5-6-16(8-12(9)17)14(18)10-3-4-13(19-2)11(15)7-10/h3-4,7,9,12,17H,5-6,8H2,1-2H3
InChIKeyYNRUGWMVFJQYRT-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.30
Rot. Bonds2

About (3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone

(3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone (PubChem CID 113348315) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
PubChem CID113348315
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc(C(=O)N2CCC(C)C(O)C2)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-9-5-6-16(8-12(9)17)14(18)10-3-4-13(19-2)11(15)7-10/h3-4,7,9,12,17H,5-6,8H2,1-2H3
InChIKeyYNRUGWMVFJQYRT-UHFFFAOYSA-N
XLogP2.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-4-methoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61226218
(3-bromo-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 60660628
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951
(4-bromophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901069
(6-bromonaphthalen-2-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900236
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
(3-bromo-4-methoxyphenyl)-[3-(furan-2-yl)pyrrolidin-1-yl]methanone
CID 110424514
(3,4-dimethoxyphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749717
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110799749
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(3-hydroxy-4-methoxyphenyl)methanone
CID 56900540
(3-fluoro-4-methoxyphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501438
(3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 110610262

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone (CID 113348315) is (3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone is COc1ccc(C(=O)N2CCC(C)C(O)C2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is YNRUGWMVFJQYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-5-6-16(8-12(9)17)14(18)10-3-4-13(19-2)11(15)7-10/h3-4,7,9,12,17H,5-6,8H2,1-2H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone?
(3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 328.21 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 113348315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).