1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid

C21H24BrNO3 — CID 3439691

IUPAC1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(C(c2cccc(Br)c2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C21H24BrNO3/c1-2-26-19-10-8-15(9-11-19)20(16-5-3-7-18(22)13-16)23-12-4-6-17(14-23)21(24)25/h3,5,7-11,13,17,20H,2,4,6,12,14H2,1H3,(H,24,25)
InChIKeyXSZBPQGGHUSQKE-UHFFFAOYSA-N
MW418.33 g/mol
LogP4.73
Rot. Bonds6

About 1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid

1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3439691) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3439691
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(C(c2cccc(Br)c2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C21H24BrNO3/c1-2-26-19-10-8-15(9-11-19)20(16-5-3-7-18(22)13-16)23-12-4-6-17(14-23)21(24)25/h3,5,7-11,13,17,20H,2,4,6,12,14H2,1H3,(H,24,25)
InChIKeyXSZBPQGGHUSQKE-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-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4533309
1-[(3,5-dimethylphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3932072
1-[(3,4-dimethoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4028795
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(3-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4672401
1-[1-benzothiophen-2-yl-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5032514
1-[(3-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4575395
1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4676977
1-[1-(3-bromophenyl)pentyl]piperidine-3-carboxylic acid
CID 3359274
1-[(3-bromophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3366265
1-[(3-fluorophenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3671648
1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3559410

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 3439691) is 1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid is CCOc1ccc(C(c2cccc(Br)c2)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is XSZBPQGGHUSQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-2-26-19-10-8-15(9-11-19)20(16-5-3-7-18(22)13-16)23-12-4-6-17(14-23)21(24)25/h3,5,7-11,13,17,20H,2,4,6,12,14H2,1H3,(H,24,25).
What are the key properties of 1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-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-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3439691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).