(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide

C20H31ClN3O+ — CID 8704526

IUPAC(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
SMILESC[C@H](C(=O)N[C@@H]1CCCC[C@@H]1C)[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C20H30ClN3O/c1-15-7-3-5-9-18(15)22-20(25)16(2)23-11-13-24(14-12-23)19-10-6-4-8-17(19)21/h4,6,8,10,15-16,18H,3,5,7,9,11-14H2,1-2H3,(H,22,25)/p+1/t15-,16+,18+/m0/s1
InChIKeyGXXNFSMXBHTWON-LZLYRXPVSA-O
MW364.94 g/mol
LogP2.13
Rot. Bonds4

About (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide

(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide (PubChem CID 8704526) has the molecular formula C20H31ClN3O+ and a molecular weight of 364.94 g/mol. Its IUPAC name is (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
PubChem CID8704526
Molecular FormulaC20H31ClN3O+
Molecular Weight364.94 g/mol
Exact Mass364.22
IUPAC Name(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
SMILESC[C@H](C(=O)N[C@@H]1CCCC[C@@H]1C)[NH+]1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C20H30ClN3O/c1-15-7-3-5-9-18(15)22-20(25)16(2)23-11-13-24(14-12-23)19-10-6-4-8-17(19)21/h4,6,8,10,15-16,18H,3,5,7,9,11-14H2,1-2H3,(H,22,25)/p+1/t15-,16+,18+/m0/s1
InChIKeyGXXNFSMXBHTWON-LZLYRXPVSA-O
XLogP2.13
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.94
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide with MolForge

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Related Compounds

(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928019
(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 8757890
(2R)-N-[(1S,2R)-2-methylcyclohexyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8748653
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8528448
(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 8966497
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11932566
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 11930213
(2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9444970
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 11932093
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 11930223
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2,6-dimethylphenyl)propanamide
CID 9445040
(2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide
CID 2411592

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The IUPAC name of (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide (CID 8704526) is (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The canonical SMILES for (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide is C[C@H](C(=O)N[C@@H]1CCCC[C@@H]1C)[NH+]1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The InChIKey is GXXNFSMXBHTWON-LZLYRXPVSA-O. The full InChI is InChI=1S/C20H30ClN3O/c1-15-7-3-5-9-18(15)22-20(25)16(2)23-11-13-24(14-12-23)19-10-6-4-8-17(19)21/h4,6,8,10,15-16,18H,3,5,7,9,11-14H2,1-2H3,(H,22,25)/p+1/t15-,16+,18+/m0/s1.
What are the key properties of (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide has a molecular weight of 364.94 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 8704526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).