(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide

C21H31N4O+ — CID 9250117

IUPAC(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H30N4O/c1-18(20(26)23(2)21(17-22)11-7-4-8-12-21)24-13-15-25(16-14-24)19-9-5-3-6-10-19/h3,5-6,9-10,18H,4,7-8,11-16H2,1-2H3/p+1/t18-/m0/s1
InChIKeyPUWIHAOZAUDICS-SFHVURJKSA-O
MW355.51 g/mol
LogP1.46
Rot. Bonds4

About (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide

(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide (PubChem CID 9250117) has the molecular formula C21H31N4O+ and a molecular weight of 355.51 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
PubChem CID9250117
Molecular FormulaC21H31N4O+
Molecular Weight355.51 g/mol
Exact Mass355.25
IUPAC Name(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H30N4O/c1-18(20(26)23(2)21(17-22)11-7-4-8-12-21)24-13-15-25(16-14-24)19-9-5-3-6-10-19/h3,5-6,9-10,18H,4,7-8,11-16H2,1-2H3/p+1/t18-/m0/s1
InChIKeyPUWIHAOZAUDICS-SFHVURJKSA-O
XLogP1.46
TPSA51.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446014
(2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 9431281
(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)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998846
[(2S)-1-[(1-cyanocyclohexyl)-methylamino]-1-oxopropan-2-yl] 3-cyclopropyl-1-phenylpyrazole-5-carboxylate
CID 8998845
(2R)-2-chloro-N-(1-cyanocyclohexyl)-N-methylpropanamide
CID 7131211
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 9248524
N-(1-cyanocyclohexyl)-N-methyl-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 18281034
(2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8725954

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide (CID 9250117) is (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide is C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is PUWIHAOZAUDICS-SFHVURJKSA-O. The full InChI is InChI=1S/C21H30N4O/c1-18(20(26)23(2)21(17-22)11-7-4-8-12-21)24-13-15-25(16-14-24)19-9-5-3-6-10-19/h3,5-6,9-10,18H,4,7-8,11-16H2,1-2H3/p+1/t18-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide?
(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 355.51 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9250117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).