(2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone

C14H18BrNO3 — CID 172646588

IUPAC(2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone
SMILESCOc1cc(Br)c(C(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C14H18BrNO3/c1-18-12-8-10(11(15)9-13(12)19-2)14(17)16-6-4-3-5-7-16/h8-9H,3-7H2,1-2H3
InChIKeyNYBKHXHAWYGUMP-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.09
Rot. Bonds3

About (2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone

(2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone (PubChem CID 172646588) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone
PubChem CID172646588
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone
SMILESCOc1cc(Br)c(C(=O)N2CCCCC2)cc1OC
InChIInChI=1S/C14H18BrNO3/c1-18-12-8-10(11(15)9-13(12)19-2)14(17)16-6-4-3-5-7-16/h8-9H,3-7H2,1-2H3
InChIKeyNYBKHXHAWYGUMP-UHFFFAOYSA-N
XLogP3.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
piperidin-1-yl-(2,3,6,7-tetramethoxyphenanthren-9-yl)methanone
CID 66561042
(2-bromo-5-fluoro-4-methylphenyl)-piperidin-1-ylmethanone
CID 172913969
(4-amino-5-chloro-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 110465007
(2-methoxy-4-methylsulfanylphenyl)-piperidin-1-ylmethanone
CID 4635913
1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805556
(3-bromo-2-methoxy-5-methylphenyl)-pyrrolidin-1-ylmethanone
CID 50883166
azocan-1-yl-(2,3,4-trimethoxyphenyl)methanone
CID 78771101
azepan-1-yl-(4-methoxy-2,3-dimethylphenyl)methanone
CID 110763192
(5-amino-2,3-dimethoxyphenyl)-(azepan-1-yl)methanone
CID 82183793
(5-amino-2,3-dimethoxyphenyl)-piperidin-1-ylmethanone
CID 82183619
(5-chloro-2-methoxy-4-methylphenyl)-piperidin-1-ylmethanone
CID 110762027

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone?
The IUPAC name of (2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone (CID 172646588) is (2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone.
What is the SMILES notation for (2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone?
The canonical SMILES for (2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone is COc1cc(Br)c(C(=O)N2CCCCC2)cc1OC.
What is the InChIKey of (2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone?
The InChIKey is NYBKHXHAWYGUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-18-12-8-10(11(15)9-13(12)19-2)14(17)16-6-4-3-5-7-16/h8-9H,3-7H2,1-2H3.
What are the key properties of (2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone?
(2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone has a molecular weight of 328.21 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dimethoxyphenyl)-piperidin-1-ylmethanone is sourced from PubChem (CID 172646588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).