(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide

C21H30ClN4O+ — CID 9444854

IUPAC(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H29ClN4O/c1-17(20(27)24(2)21(16-23)10-6-3-7-11-21)25-12-14-26(15-13-25)19-9-5-4-8-18(19)22/h4-5,8-9,17H,3,6-7,10-15H2,1-2H3/p+1/t17-/m0/s1
InChIKeyFNRWQFKQJMDSOZ-KRWDZBQOSA-O
MW389.95 g/mol
LogP2.12
Rot. Bonds4

About (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide

(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide (PubChem CID 9444854) has the molecular formula C21H30ClN4O+ and a molecular weight of 389.95 g/mol. Its IUPAC name is (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide
PubChem CID9444854
Molecular FormulaC21H30ClN4O+
Molecular Weight389.95 g/mol
Exact Mass389.21
IUPAC Name(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C21H29ClN4O/c1-17(20(27)24(2)21(16-23)10-6-3-7-11-21)25-12-14-26(15-13-25)19-9-5-4-8-18(19)22/h4-5,8-9,17H,3,6-7,10-15H2,1-2H3/p+1/t17-/m0/s1
InChIKeyFNRWQFKQJMDSOZ-KRWDZBQOSA-O
XLogP2.12
TPSA51.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.95
LogP ≤ 52.12
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)-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-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide
CID 9444388
(2R)-2-chloro-N-(1-cyanocyclohexyl)-N-methylpropanamide
CID 7131211
(2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9444970
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 9445040
N-(1-cyanocyclohexyl)-2-(2,5-dichlorophenyl)sulfanyl-N-methylacetamide
CID 7870610
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 8704526
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide?
The IUPAC name of (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide (CID 9444854) is (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide is C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)[NH+]1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide?
The InChIKey is FNRWQFKQJMDSOZ-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H29ClN4O/c1-17(20(27)24(2)21(16-23)10-6-3-7-11-21)25-12-14-26(15-13-25)19-9-5-4-8-18(19)22/h4-5,8-9,17H,3,6-7,10-15H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide?
(2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide has a molecular weight of 389.95 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(1-cyanocyclohexyl)-N-methylpropanamide is sourced from PubChem (CID 9444854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).