(3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide

C20H31N3O2 — CID 129445770

IUPAC(3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide
SMILESCN1CCC[C@H](C(=O)NCc2ccccc2CN2CCC[C@H]2CO)C1
InChIInChI=1S/C20H31N3O2/c1-22-10-4-8-18(13-22)20(25)21-12-16-6-2-3-7-17(16)14-23-11-5-9-19(23)15-24/h2-3,6-7,18-19,24H,4-5,8-15H2,1H3,(H,21,25)/t18-,19-/m0/s1
InChIKeyAPOTXYFRFZVBNI-OALUTQOASA-N
MW345.49 g/mol
LogP1.60
Rot. Bonds6

About (3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide

(3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide (PubChem CID 129445770) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide
PubChem CID129445770
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide
SMILESCN1CCC[C@H](C(=O)NCc2ccccc2CN2CCC[C@H]2CO)C1
InChIInChI=1S/C20H31N3O2/c1-22-10-4-8-18(13-22)20(25)21-12-16-6-2-3-7-17(16)14-23-11-5-9-19(23)15-24/h2-3,6-7,18-19,24H,4-5,8-15H2,1H3,(H,21,25)/t18-,19-/m0/s1
InChIKeyAPOTXYFRFZVBNI-OALUTQOASA-N
XLogP1.60
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide with MolForge

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Related Compounds

1-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 132651393
(E)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-2-methylbut-2-enamide
CID 132970854
2-(2-chlorophenyl)-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]cyclopropane-1-carboxamide
CID 75453143
2-fluoro-N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]benzamide
CID 75501739
N-[[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 75453940
N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]thiophene-2-carboxamide
CID 97349470
N-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 46478046
(3R)-1-acetyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 94434549
[1-[[2-(aminomethyl)phenyl]methyl]pyrrolidin-2-yl]methanol
CID 61407811
(3R)-1-(benzenesulfonyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 38741196
(3S)-1-methyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 96568235
[(2R)-1-[(2-methylphenyl)methyl]piperidin-2-yl]methanol
CID 796363

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide (CID 129445770) is (3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide is CN1CCC[C@H](C(=O)NCc2ccccc2CN2CCC[C@H]2CO)C1.
What is the InChIKey of (3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide?
The InChIKey is APOTXYFRFZVBNI-OALUTQOASA-N. The full InChI is InChI=1S/C20H31N3O2/c1-22-10-4-8-18(13-22)20(25)21-12-16-6-2-3-7-17(16)14-23-11-5-9-19(23)15-24/h2-3,6-7,18-19,24H,4-5,8-15H2,1H3,(H,21,25)/t18-,19-/m0/s1.
What are the key properties of (3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide?
(3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[2-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 129445770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).