N-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

C23H33N3O3 — CID 42526586

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
SMILESCCOc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCCC1=CCCCC1
InChIInChI=1S/C23H33N3O3/c1-2-29-21-11-7-6-10-19(21)17-26-15-14-25-23(28)20(26)16-22(27)24-13-12-18-8-4-3-5-9-18/h6-8,10-11,20H,2-5,9,12-17H2,1H3,(H,24,27)(H,25,28)/t20-/m1/s1
InChIKeyLNVUEJZDDYOLGD-HXUWFJFHSA-N
MW399.54 g/mol
LogP2.78
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (PubChem CID 42526586) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
PubChem CID42526586
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
SMILESCCOc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCCC1=CCCCC1
InChIInChI=1S/C23H33N3O3/c1-2-29-21-11-7-6-10-19(21)17-26-15-14-25-23(28)20(26)16-22(27)24-13-12-18-8-4-3-5-9-18/h6-8,10-11,20H,2-5,9,12-17H2,1H3,(H,24,27)(H,25,28)/t20-/m1/s1
InChIKeyLNVUEJZDDYOLGD-HXUWFJFHSA-N
XLogP2.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56906729
2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
CID 45224484
N-(cyclohexen-1-ylmethyl)-2-[(2S)-1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 125156254
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95723540
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1,2-oxazol-3-ylmethyl)acetamide
CID 95723316
2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 45193505
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 26331261
2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(5-methyl-1H-imidazol-2-yl)ethyl]acetamide
CID 45184742
(3R)-4-[(2-ethoxyphenyl)methyl]-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one
CID 95714986
2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propylacetamide
CID 95708335
N-(2-amino-2-oxoethyl)-2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56891969
2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 45252843

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (CID 42526586) is N-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is CCOc1ccccc1CN1CCNC(=O)[C@H]1CC(=O)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The InChIKey is LNVUEJZDDYOLGD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-2-29-21-11-7-6-10-19(21)17-26-15-14-25-23(28)20(26)16-22(27)24-13-12-18-8-4-3-5-9-18/h6-8,10-11,20H,2-5,9,12-17H2,1H3,(H,24,27)(H,25,28)/t20-/m1/s1.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide has a molecular weight of 399.54 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 42526586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).