5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid

C22H27N3O4 — CID 122122332

IUPAC5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NC(C)c2cccc(OCc3ccccn3)c2)C1
InChIInChI=1S/C22H27N3O4/c1-15-10-18(21(26)27)13-25(12-15)22(28)24-16(2)17-6-5-8-20(11-17)29-14-19-7-3-4-9-23-19/h3-9,11,15-16,18H,10,12-14H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyJYKSKFLABXYVDN-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.47
Rot. Bonds6

About 5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid

5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 122122332) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID122122332
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)NC(C)c2cccc(OCc3ccccn3)c2)C1
InChIInChI=1S/C22H27N3O4/c1-15-10-18(21(26)27)13-25(12-15)22(28)24-16(2)17-6-5-8-20(11-17)29-14-19-7-3-4-9-23-19/h3-9,11,15-16,18H,10,12-14H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyJYKSKFLABXYVDN-UHFFFAOYSA-N
XLogP3.47
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120549389
1-[[(1S)-1-(3-phenylmethoxyphenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122011906
1-(cyclopropanecarbonyl)-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]piperidine-4-carboxamide
CID 55902883
1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120549388
N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]pyridine-3-carboxamide
CID 47063190
3-(2-methylpiperidin-1-yl)sulfonyl-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide
CID 55901608
(2S)-2-amino-3,3-dimethyl-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]butanamide
CID 119852161
3-amino-2-methyl-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]butanamide;dihydrochloride
CID 120503030
4-iodo-N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]benzamide
CID 55901485
1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121901
5-methyl-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 122122525
1-[[(1R)-1-(4-fluoro-3-methylphenyl)ethyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122124004

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid (CID 122122332) is 5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)NC(C)c2cccc(OCc3ccccn3)c2)C1.
What is the InChIKey of 5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is JYKSKFLABXYVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15-10-18(21(26)27)13-25(12-15)22(28)24-16(2)17-6-5-8-20(11-17)29-14-19-7-3-4-9-23-19/h3-9,11,15-16,18H,10,12-14H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of 5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid?
5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122122332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).