1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid

C21H24BrNO4 — CID 3927621

IUPAC1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2cccc(Br)c2)N2CCC(C(=O)O)CC2)c(OC)c1
InChIInChI=1S/C21H24BrNO4/c1-26-17-6-7-18(19(13-17)27-2)20(15-4-3-5-16(22)12-15)23-10-8-14(9-11-23)21(24)25/h3-7,12-14,20H,8-11H2,1-2H3,(H,24,25)
InChIKeyXBWMJFNAQMLLIY-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.35
Rot. Bonds6

About 1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3927621) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3927621
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Name1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2cccc(Br)c2)N2CCC(C(=O)O)CC2)c(OC)c1
InChIInChI=1S/C21H24BrNO4/c1-26-17-6-7-18(19(13-17)27-2)20(15-4-3-5-16(22)12-15)23-10-8-14(9-11-23)21(24)25/h3-7,12-14,20H,8-11H2,1-2H3,(H,24,25)
InChIKeyXBWMJFNAQMLLIY-UHFFFAOYSA-N
XLogP4.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4015353
1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4022902
1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5170728
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3567444
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912641
1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3522390
1-[(2,4-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3969583
1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5027828
1-[(2,5-dimethoxyphenyl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 3968223
1-[(3-methoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3889238
1-[(3-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3970675
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
CID 3295348

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 3927621) is 1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1ccc(C(c2cccc(Br)c2)N2CCC(C(=O)O)CC2)c(OC)c1.
What is the InChIKey of 1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is XBWMJFNAQMLLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-26-17-6-7-18(19(13-17)27-2)20(15-4-3-5-16(22)12-15)23-10-8-14(9-11-23)21(24)25/h3-7,12-14,20H,8-11H2,1-2H3,(H,24,25).
What are the key properties of 1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 434.33 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3927621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).