1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid

C20H23BrN2O3 — CID 3535376

IUPAC1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1ccccn1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C20H23BrN2O3/c1-2-26-18-9-8-15(21)12-16(18)19(17-7-3-4-10-22-17)23-11-5-6-14(13-23)20(24)25/h3-4,7-10,12,14,19H,2,5-6,11,13H2,1H3,(H,24,25)
InChIKeyKMBIFZFBGSNAQJ-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.13
Rot. Bonds6

About 1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid

1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid (PubChem CID 3535376) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is 1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
PubChem CID3535376
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1ccccn1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C20H23BrN2O3/c1-2-26-18-9-8-15(21)12-16(18)19(17-7-3-4-10-22-17)23-11-5-6-14(13-23)20(24)25/h3-4,7-10,12,14,19H,2,5-6,11,13H2,1H3,(H,24,25)
InChIKeyKMBIFZFBGSNAQJ-UHFFFAOYSA-N
XLogP4.13
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4266233
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4272806
1-[(3-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4533309
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561006
1-[(3,4-diethoxyphenyl)-phenylmethyl]piperidine-3-carboxylic acid
CID 3691753
1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid
CID 4692670
1-[(4-propan-2-ylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4595447
1-[(3-methoxy-4-phenylmethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3887365
1-[(3-methyl-2-pyridinyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3494421
1-[(3-bromophenyl)-(4-ethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3439691
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
CID 4315687

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid (CID 3535376) is 1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid is CCOc1ccc(Br)cc1C(c1ccccn1)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid?
The InChIKey is KMBIFZFBGSNAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-2-26-18-9-8-15(21)12-16(18)19(17-7-3-4-10-22-17)23-11-5-6-14(13-23)20(24)25/h3-4,7-10,12,14,19H,2,5-6,11,13H2,1H3,(H,24,25).
What are the key properties of 1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid?
1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid has a molecular weight of 419.32 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-ethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3535376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).