N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide

C20H32N3O2+ — CID 11929223

IUPACN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)C[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C20H31N3O2/c1-15-6-5-7-17(16(15)2)21-20(25)14-22-10-12-23(13-11-22)18-8-3-4-9-19(18)24/h3-4,8-9,15-17,24H,5-7,10-14H2,1-2H3,(H,21,25)/p+1/t15-,16+,17+/m0/s1
InChIKeyQUAQCXYOZFNYJV-GVDBMIGSSA-O
MW346.50 g/mol
LogP1.04
Rot. Bonds4

About N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 11929223) has the molecular formula C20H32N3O2+ and a molecular weight of 346.50 g/mol. Its IUPAC name is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID11929223
Molecular FormulaC20H32N3O2+
Molecular Weight346.50 g/mol
Exact Mass346.25
IUPAC NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)C[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C20H31N3O2/c1-15-6-5-7-17(16(15)2)21-20(25)14-22-10-12-23(13-11-22)18-8-3-4-9-19(18)24/h3-4,8-9,15-17,24H,5-7,10-14H2,1-2H3,(H,21,25)/p+1/t15-,16+,17+/m0/s1
InChIKeyQUAQCXYOZFNYJV-GVDBMIGSSA-O
XLogP1.04
TPSA57.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide with MolForge

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Related Compounds

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 11931729
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928019
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 8528568
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11930167
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8687877
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11940162
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 11932693
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 11938400
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8691283
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 11929378
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 11933131
N-(cyclopropylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528975

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 11929223) is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)C[NH+]1CCN(c2ccccc2O)CC1.
What is the InChIKey of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is QUAQCXYOZFNYJV-GVDBMIGSSA-O. The full InChI is InChI=1S/C20H31N3O2/c1-15-6-5-7-17(16(15)2)21-20(25)14-22-10-12-23(13-11-22)18-8-3-4-9-19(18)24/h3-4,8-9,15-17,24H,5-7,10-14H2,1-2H3,(H,21,25)/p+1/t15-,16+,17+/m0/s1.
What are the key properties of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 346.50 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 11929223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).