1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid

C21H24BrNO4 — CID 3912641

IUPAC1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2ccc(Br)cc2)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C21H24BrNO4/c1-26-17-7-8-19(27-2)18(13-17)20(14-3-5-16(22)6-4-14)23-11-9-15(10-12-23)21(24)25/h3-8,13,15,20H,9-12H2,1-2H3,(H,24,25)
InChIKeyPDKVHPABKBHHRR-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.35
Rot. Bonds6

About 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3912641) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3912641
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Name1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2ccc(Br)cc2)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C21H24BrNO4/c1-26-17-7-8-19(27-2)18(13-17)20(14-3-5-16(22)6-4-14)23-11-9-15(10-12-23)21(24)25/h3-8,13,15,20H,9-12H2,1-2H3,(H,24,25)
InChIKeyPDKVHPABKBHHRR-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-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4000886
1-[(2,5-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3877249
1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4242263
1-[(2,5-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3281200
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
CID 3295348
1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3927621
1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4022902
1-[(2,5-dimethoxyphenyl)-pyridin-3-ylmethyl]piperidine-4-carboxylic acid
CID 3968223
1-[(2,5-dimethoxyphenyl)-isoquinolin-6-ylmethyl]piperidine-4-carboxylic acid
CID 5030210
1-[(4-methoxyphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3524719
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662189
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3567444

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 3912641) is 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1ccc(OC)c(C(c2ccc(Br)cc2)N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is PDKVHPABKBHHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-26-17-7-8-19(27-2)18(13-17)20(14-3-5-16(22)6-4-14)23-11-9-15(10-12-23)21(24)25/h3-8,13,15,20H,9-12H2,1-2H3,(H,24,25).
What are the key properties of 1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(4-bromophenyl)-(2,5-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-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3912641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).