N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide

C23H35N4O2+ — CID 8582796

IUPACN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1cccc(N2CC[NH+](CC(=O)NC(=O)NCCC3=CCCCC3)CC2)c1C
InChIInChI=1S/C23H34N4O2/c1-18-7-6-10-21(19(18)2)27-15-13-26(14-16-27)17-22(28)25-23(29)24-12-11-20-8-4-3-5-9-20/h6-8,10H,3-5,9,11-17H2,1-2H3,(H2,24,25,28,29)/p+1
InChIKeyPCVPSXOKGDKJGD-UHFFFAOYSA-O
MW399.56 g/mol
LogP1.72
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide

N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 8582796) has the molecular formula C23H35N4O2+ and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
PubChem CID8582796
Molecular FormulaC23H35N4O2+
Molecular Weight399.56 g/mol
Exact Mass399.28
IUPAC NameN-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1cccc(N2CC[NH+](CC(=O)NC(=O)NCCC3=CCCCC3)CC2)c1C
InChIInChI=1S/C23H34N4O2/c1-18-7-6-10-21(19(18)2)27-15-13-26(14-16-27)17-22(28)25-23(29)24-12-11-20-8-4-3-5-9-20/h6-8,10H,3-5,9,11-17H2,1-2H3,(H2,24,25,28,29)/p+1
InChIKeyPCVPSXOKGDKJGD-UHFFFAOYSA-O
XLogP1.72
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 51.72
H-Bond Donors ≤ 53
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)ethyl]-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8703770
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-(propylcarbamoyl)acetamide
CID 8725268
N-(cyclopentylcarbamoyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582654
N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582982
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]acetamide
CID 8687337
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetamide
CID 8930090
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-dimethylphenyl)urea
CID 4995212
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9435209
2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetate
CID 42182596
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8797717
N-(3-chloro-2-methylphenyl)-2-[[2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 9028740
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,6-dimethylphenoxy)acetamide
CID 837554

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide (CID 8582796) is N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide is Cc1cccc(N2CC[NH+](CC(=O)NC(=O)NCCC3=CCCCC3)CC2)c1C.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is PCVPSXOKGDKJGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H34N4O2/c1-18-7-6-10-21(19(18)2)27-15-13-26(14-16-27)17-22(28)25-23(29)24-12-11-20-8-4-3-5-9-20/h6-8,10H,3-5,9,11-17H2,1-2H3,(H2,24,25,28,29)/p+1.
What are the key properties of N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 399.56 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8582796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).