4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid

C18H21N3O3 — CID 56872361

IUPAC4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2cccc(OCc3ccccn3)c2)CCN1
InChIInChI=1S/C18H21N3O3/c22-18(23)17-12-21(9-8-20-17)11-14-4-3-6-16(10-14)24-13-15-5-1-2-7-19-15/h1-7,10,17,20H,8-9,11-13H2,(H,22,23)
InChIKeyZMGVGGKGRCPNCQ-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.52
Rot. Bonds6

About 4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid

4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid (PubChem CID 56872361) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid
PubChem CID56872361
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2cccc(OCc3ccccn3)c2)CCN1
InChIInChI=1S/C18H21N3O3/c22-18(23)17-12-21(9-8-20-17)11-14-4-3-6-16(10-14)24-13-15-5-1-2-7-19-15/h1-7,10,17,20H,8-9,11-13H2,(H,22,23)
InChIKeyZMGVGGKGRCPNCQ-UHFFFAOYSA-N
XLogP1.52
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]morpholine-2-carboxylic acid
CID 125438870
1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 91843758
2-[4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 50972913
2-[[3-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenoxy]methyl]pyridine
CID 146037998
4-(pyridin-3-ylmethyl)piperazine-2-carboxylic acid
CID 71649668
2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 126786698
(3aS,6aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045263
2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decane
CID 120906669
(3aR,7aR)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340328
2-[[3-[[3-(3-methoxyphenoxy)azetidin-1-yl]methyl]phenoxy]methyl]pyridine
CID 77097732
2-[[3-[[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]phenoxy]methyl]pyridine
CID 99960236
2,5-dimethyl-1-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine;hydrochloride
CID 120905953

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid?
The IUPAC name of 4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid (CID 56872361) is 4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid?
The canonical SMILES for 4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid is O=C(O)C1CN(Cc2cccc(OCc3ccccn3)c2)CCN1.
What is the InChIKey of 4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid?
The InChIKey is ZMGVGGKGRCPNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-18(23)17-12-21(9-8-20-17)11-14-4-3-6-16(10-14)24-13-15-5-1-2-7-19-15/h1-7,10,17,20H,8-9,11-13H2,(H,22,23).
What are the key properties of 4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid?
4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 56872361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).