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

C21H34N3O2+ — CID 11928019

IUPAC(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H33N3O2/c1-15-7-6-8-18(16(15)2)22-21(26)17(3)23-11-13-24(14-12-23)19-9-4-5-10-20(19)25/h4-5,9-10,15-18,25H,6-8,11-14H2,1-3H3,(H,22,26)/p+1/t15-,16+,17+,18+/m0/s1
InChIKeyAJCBQFBUGBNGFW-BSDSXHPESA-O
MW360.52 g/mol
LogP1.43
Rot. Bonds4

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

(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 11928019) has the molecular formula C21H34N3O2+ and a molecular weight of 360.52 g/mol. Its IUPAC name is (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID11928019
Molecular FormulaC21H34N3O2+
Molecular Weight360.52 g/mol
Exact Mass360.26
IUPAC Name(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2O)CC1
InChIInChI=1S/C21H33N3O2/c1-15-7-6-8-18(16(15)2)22-21(26)17(3)23-11-13-24(14-12-23)19-9-4-5-10-20(19)25/h4-5,9-10,15-18,25H,6-8,11-14H2,1-3H3,(H,22,26)/p+1/t15-,16+,17+,18+/m0/s1
InChIKeyAJCBQFBUGBNGFW-BSDSXHPESA-O
XLogP1.43
TPSA57.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 8704526
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 11930213
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 11932093
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 11929223
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928052
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928092
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932113
(2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 8528570
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 11931741
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide (CID 11928019) is (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2O)CC1.
What is the InChIKey of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is AJCBQFBUGBNGFW-BSDSXHPESA-O. The full InChI is InChI=1S/C21H33N3O2/c1-15-7-6-8-18(16(15)2)22-21(26)17(3)23-11-13-24(14-12-23)19-9-4-5-10-20(19)25/h4-5,9-10,15-18,25H,6-8,11-14H2,1-3H3,(H,22,26)/p+1/t15-,16+,17+,18+/m0/s1.
What are the key properties of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 360.52 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 11928019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).