1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid

C21H24BrNO4 — CID 5170728

IUPAC1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(OC)c1C(c1cccc(Br)c1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H24BrNO4/c1-26-17-7-4-8-18(27-2)19(17)20(15-5-3-6-16(22)13-15)23-11-9-14(10-12-23)21(24)25/h3-8,13-14,20H,9-12H2,1-2H3,(H,24,25)
InChIKeyAUXWHGSVIBMHRG-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.35
Rot. Bonds6

About 1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 5170728) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID5170728
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Name1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(OC)c1C(c1cccc(Br)c1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H24BrNO4/c1-26-17-7-4-8-18(27-2)19(17)20(15-5-3-6-16(22)13-15)23-11-9-14(10-12-23)21(24)25/h3-8,13-14,20H,9-12H2,1-2H3,(H,24,25)
InChIKeyAUXWHGSVIBMHRG-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-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3927621
1-[(2,6-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-4-carboxylic acid
CID 4527953
1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3347504
1-[(5-bromothiophen-2-yl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3910684
1-[(2,6-dimethoxyphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxylic acid
CID 3948201
1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4019790
1-[(2,6-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241868
1-[(3-bromophenyl)-(5-bromothiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3387297
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
CID 3295348
1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4014045
1-[(3-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4575395
1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 5170728) is 1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1cccc(OC)c1C(c1cccc(Br)c1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is AUXWHGSVIBMHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-26-17-7-4-8-18(27-2)19(17)20(15-5-3-6-16(22)13-15)23-11-9-14(10-12-23)21(24)25/h3-8,13-14,20H,9-12H2,1-2H3,(H,24,25).
What are the key properties of 1-[(3-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(3-bromophenyl)-(2,6-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)-(2,6-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 5170728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).