(2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide

C21H31N4O2+ — CID 9432525

IUPAC(2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H30N4O2/c1-17(20(27)23(2)21(16-22)10-6-3-7-11-21)24-12-14-25(15-13-24)18-8-4-5-9-19(18)26/h4-5,8-9,17,26H,3,6-7,10-15H2,1-2H3/p+1/t17-/m1/s1
InChIKeyDNHNGQDTELYWLE-QGZVFWFLSA-O
MW371.50 g/mol
LogP1.17
Rot. Bonds4

About (2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide

(2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide (PubChem CID 9432525) has the molecular formula C21H31N4O2+ and a molecular weight of 371.50 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide
PubChem CID9432525
Molecular FormulaC21H31N4O2+
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC Name(2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H30N4O2/c1-17(20(27)23(2)21(16-22)10-6-3-7-11-21)24-12-14-25(15-13-24)18-8-4-5-9-19(18)26/h4-5,8-9,17,26H,3,6-7,10-15H2,1-2H3/p+1/t17-/m1/s1
InChIKeyDNHNGQDTELYWLE-QGZVFWFLSA-O
XLogP1.17
TPSA72.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide
CID 9444854
(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250117
(2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9446014
(2R)-N-(1-cyanocyclohexyl)-2-(2,3-dihydroindol-1-yl)-N-methylpropanamide
CID 9432014
(2R)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 2575256
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 8528578
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide
CID 9444388
(2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 8528570
(2R)-2-chloro-N-(1-cyanocyclohexyl)-N-methylpropanamide
CID 7131211
N-(1-cyanocyclohexyl)-N-methyl-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 18281034
(2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
CID 9431281
N-(1-cyanocyclohexyl)-N-methyl-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 38063405

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide?
The IUPAC name of (2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide (CID 9432525) is (2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide is C[C@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CCN(c2ccccc2O)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide?
The InChIKey is DNHNGQDTELYWLE-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H30N4O2/c1-17(20(27)23(2)21(16-22)10-6-3-7-11-21)24-12-14-25(15-13-24)18-8-4-5-9-19(18)26/h4-5,8-9,17,26H,3,6-7,10-15H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of (2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide?
(2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide has a molecular weight of 371.50 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide is sourced from PubChem (CID 9432525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).