N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide

C20H29N3O3 — CID 110143784

IUPACN-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)CCc1ccccc1)C1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O
InChIInChI=1S/C20H29N3O3/c1-22(19(25)11-10-15-6-3-2-4-7-15)16-8-5-9-17(20(16)26)23-13-12-21-18(24)14-23/h2-4,6-7,16-17,20,26H,5,8-14H2,1H3,(H,21,24)/t16?,17-,20-/m1/s1
InChIKeyRTSQZBRIRNZAAE-HMEKMZBJSA-N
MW359.47 g/mol
LogP0.79
Rot. Bonds5

About N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide

N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide (PubChem CID 110143784) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide
PubChem CID110143784
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC NameN-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide
SMILESCN(C(=O)CCc1ccccc1)C1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O
InChIInChI=1S/C20H29N3O3/c1-22(19(25)11-10-15-6-3-2-4-7-15)16-8-5-9-17(20(16)26)23-13-12-21-18(24)14-23/h2-4,6-7,16-17,20,26H,5,8-14H2,1H3,(H,21,24)/t16?,17-,20-/m1/s1
InChIKeyRTSQZBRIRNZAAE-HMEKMZBJSA-N
XLogP0.79
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-1-methylbenzimidazol-2-yl)-N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-N-methylpropanamide
CID 110163807
N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-N-methyl-3-(2-methylpyrazol-3-yl)propanamide
CID 110128017
N-(azepan-4-yl)-N-methyl-3-phenylpropanamide
CID 104974503
N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 175661571
N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
CID 110163960
N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methyl-3-thiophen-2-ylpropanamide
CID 110128109
N-methyl-2-phenyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46878006
N-(2-hydroxycyclohexyl)-N-methyl-3-(4-methylphenyl)propanamide
CID 102635327
N-cyclohexyl-2-(3-oxopiperazin-1-yl)-N-phenylacetamide
CID 8962755
N-cyclohexyl-N-ethyl-3-phenylpropanamide
CID 670110
N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclopentyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 110127428
3-[4-(4-fluorophenyl)-2,5-dioxoimidazolidin-4-yl]-N-[(1R,2S,3R)-2-hydroxy-3-morpholin-4-ylcyclohexyl]-N-methylpropanamide
CID 110163970

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide?
The IUPAC name of N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide (CID 110143784) is N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide?
The canonical SMILES for N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide is CN(C(=O)CCc1ccccc1)C1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O.
What is the InChIKey of N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide?
The InChIKey is RTSQZBRIRNZAAE-HMEKMZBJSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-22(19(25)11-10-15-6-3-2-4-7-15)16-8-5-9-17(20(16)26)23-13-12-21-18(24)14-23/h2-4,6-7,16-17,20,26H,5,8-14H2,1H3,(H,21,24)/t16?,17-,20-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide?
N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide has a molecular weight of 359.47 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 110143784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).