N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide

C22H34N3O2+ — CID 8703770

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCCOc1ccccc1N1CC[NH+](CC(=O)NCCC2=CCCCC2)CC1
InChIInChI=1S/C22H33N3O2/c1-2-27-21-11-7-6-10-20(21)25-16-14-24(15-17-25)18-22(26)23-13-12-19-8-4-3-5-9-19/h6-8,10-11H,2-5,9,12-18H2,1H3,(H,23,26)/p+1
InChIKeyJVWYKWMXTFQVET-UHFFFAOYSA-O
MW372.53 g/mol
LogP1.80
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8703770) has the molecular formula C22H34N3O2+ and a molecular weight of 372.53 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8703770
Molecular FormulaC22H34N3O2+
Molecular Weight372.53 g/mol
Exact Mass372.26
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCCOc1ccccc1N1CC[NH+](CC(=O)NCCC2=CCCCC2)CC1
InChIInChI=1S/C22H33N3O2/c1-2-27-21-11-7-6-10-20(21)25-16-14-24(15-17-25)18-22(26)23-13-12-19-8-4-3-5-9-19/h6-8,10-11H,2-5,9,12-18H2,1H3,(H,23,26)/p+1
InChIKeyJVWYKWMXTFQVET-UHFFFAOYSA-O
XLogP1.80
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582796
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetohydrazide
CID 7060420
N-(4-ethoxyphenyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8703710
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 8687337
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113104853
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8703554
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 7417896
N-[2-(cyclohexen-1-yl)ethyl]-2-[(2R)-1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 42526586
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-ethoxyanilino)propanamide
CID 109014741
methyl N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]carbamate
CID 112991092
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(2-methylphenoxy)ethyl]urea
CID 60547483
(2R)-2-(2-chlorophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]butanamide
CID 92674990

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide (CID 8703770) is N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide is CCOc1ccccc1N1CC[NH+](CC(=O)NCCC2=CCCCC2)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is JVWYKWMXTFQVET-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H33N3O2/c1-2-27-21-11-7-6-10-20(21)25-16-14-24(15-17-25)18-22(26)23-13-12-19-8-4-3-5-9-19/h6-8,10-11H,2-5,9,12-18H2,1H3,(H,23,26)/p+1.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 372.53 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8703770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).