4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid

C18H22N2O3 — CID 167844599

IUPAC4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(OCCN3CCCCC3)c2)c[nH]1
InChIInChI=1S/C18H22N2O3/c21-18(22)17-12-15(13-19-17)14-5-4-6-16(11-14)23-10-9-20-7-2-1-3-8-20/h4-6,11-13,19H,1-3,7-10H2,(H,21,22)
InChIKeyLZOXQKANYXAIOU-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.24
Rot. Bonds6

About 4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid

4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 167844599) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid
PubChem CID167844599
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc(OCCN3CCCCC3)c2)c[nH]1
InChIInChI=1S/C18H22N2O3/c21-18(22)17-12-15(13-19-17)14-5-4-6-16(11-14)23-10-9-20-7-2-1-3-8-20/h4-6,11-13,19H,1-3,7-10H2,(H,21,22)
InChIKeyLZOXQKANYXAIOU-UHFFFAOYSA-N
XLogP3.24
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
oxalic acid;1-[5-(3-phenylphenoxy)pentyl]azepane
CID 155512264
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
5-[3-(2-piperidin-1-ylethoxy)phenyl]-2H-triazole-4-carboxamide
CID 169403649
oxalic acid;1-[2-[3-(trifluoromethyl)phenoxy]ethyl]azepane
CID 2944187
4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20984058
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
trifluoro-[3-(2-pyrrolidin-1-ylethoxy)phenyl]boranuide
CID 63678115
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095
2-[4-(2-phenoxyethyl)piperazin-1-yl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 31034299

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid (CID 167844599) is 4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(-c2cccc(OCCN3CCCCC3)c2)c[nH]1.
What is the InChIKey of 4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is LZOXQKANYXAIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-18(22)17-12-15(13-19-17)14-5-4-6-16(11-14)23-10-9-20-7-2-1-3-8-20/h4-6,11-13,19H,1-3,7-10H2,(H,21,22).
What are the key properties of 4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid?
4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-piperidin-1-ylethoxy)phenyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 167844599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).