(2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

C20H31N5O+2 — CID 9446014

IUPAC(2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C20H29N5O/c1-17(19(26)23(2)20(16-21)9-5-3-6-10-20)24-12-14-25(15-13-24)18-8-4-7-11-22-18/h4,7-8,11,17H,3,5-6,9-10,12-15H2,1-2H3/p+2/t17-/m1/s1
InChIKeyYYOHBMQKORKSHR-QGZVFWFLSA-P
MW357.50 g/mol
LogP0.28
Rot. Bonds4

About (2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide

(2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (PubChem CID 9446014) has the molecular formula C20H31N5O+2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
PubChem CID9446014
Molecular FormulaC20H31N5O+2
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name(2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C20H29N5O/c1-17(19(26)23(2)20(16-21)9-5-3-6-10-20)24-12-14-25(15-13-24)18-8-4-7-11-22-18/h4,7-8,11,17H,3,5-6,9-10,12-15H2,1-2H3/p+2/t17-/m1/s1
InChIKeyYYOHBMQKORKSHR-QGZVFWFLSA-P
XLogP0.28
TPSA65.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250117
(2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 9432525
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide
CID 9444854
(2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9406147
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 8546799
(2S)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539861
(2R)-N-(methylcarbamoyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 2539867
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide
CID 9444388
(2R)-N-(1-cyanocyclohexyl)-2-(2,3-dihydroindol-1-yl)-N-methylpropanamide
CID 9432014
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 11930223
(2S)-N-(2,4-difluorophenyl)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446154
(2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 9459411

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide (CID 9446014) is (2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is C[C@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is YYOHBMQKORKSHR-QGZVFWFLSA-P. The full InChI is InChI=1S/C20H29N5O/c1-17(19(26)23(2)20(16-21)9-5-3-6-10-20)24-12-14-25(15-13-24)18-8-4-7-11-22-18/h4,7-8,11,17H,3,5-6,9-10,12-15H2,1-2H3/p+2/t17-/m1/s1.
What are the key properties of (2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide?
(2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 357.50 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9446014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).