1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid

C21H24BrNO3 — CID 4692670

IUPAC1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1ccccc1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H24BrNO3/c1-2-26-19-9-8-17(22)14-18(19)20(15-6-4-3-5-7-15)23-12-10-16(11-13-23)21(24)25/h3-9,14,16,20H,2,10-13H2,1H3,(H,24,25)
InChIKeyLJYDCZYZEYIKGR-UHFFFAOYSA-N
MW418.33 g/mol
LogP4.73
Rot. Bonds6

About 1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid

1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid (PubChem CID 4692670) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is 1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid
PubChem CID4692670
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1ccccc1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H24BrNO3/c1-2-26-19-9-8-17(22)14-18(19)20(15-6-4-3-5-7-15)23-12-10-16(11-13-23)21(24)25/h3-9,14,16,20H,2,10-13H2,1H3,(H,24,25)
InChIKeyLJYDCZYZEYIKGR-UHFFFAOYSA-N
XLogP4.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5138377
1-[1-benzothiophen-2-yl-(5-bromo-2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5169711
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
CID 3295348
1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4539521
1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4539522
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5021326
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912641
1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4035445
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4000886
1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4588207
1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3535376
1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3266859

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid (CID 4692670) is 1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid is CCOc1ccc(Br)cc1C(c1ccccc1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid?
The InChIKey is LJYDCZYZEYIKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-2-26-19-9-8-17(22)14-18(19)20(15-6-4-3-5-7-15)23-12-10-16(11-13-23)21(24)25/h3-9,14,16,20H,2,10-13H2,1H3,(H,24,25).
What are the key properties of 1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid?
1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid has a molecular weight of 418.33 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4692670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).