[2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium

C23H38N3O2+ — CID 8767096

IUPAC[2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
SMILESCc1cc(C(=O)C[NH+](C)CC(=O)NC(C)(C)C)c(C)n1CCC1=CCCCC1
InChIInChI=1S/C23H37N3O2/c1-17-14-20(18(2)26(17)13-12-19-10-8-7-9-11-19)21(27)15-25(6)16-22(28)24-23(3,4)5/h10,14H,7-9,11-13,15-16H2,1-6H3,(H,24,28)/p+1
InChIKeyDSVLOSXOEDIJJN-UHFFFAOYSA-O
MW388.58 g/mol
LogP2.61
Rot. Bonds8

About [2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium

[2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium (PubChem CID 8767096) has the molecular formula C23H38N3O2+ and a molecular weight of 388.58 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
PubChem CID8767096
Molecular FormulaC23H38N3O2+
Molecular Weight388.58 g/mol
Exact Mass388.30
IUPAC Name[2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
SMILESCc1cc(C(=O)C[NH+](C)CC(=O)NC(C)(C)C)c(C)n1CCC1=CCCCC1
InChIInChI=1S/C23H37N3O2/c1-17-14-20(18(2)26(17)13-12-19-10-8-7-9-11-19)21(27)15-25(6)16-22(28)24-23(3,4)5/h10,14H,7-9,11-13,15-16H2,1-6H3,(H,24,28)/p+1
InChIKeyDSVLOSXOEDIJJN-UHFFFAOYSA-O
XLogP2.61
TPSA55.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 52.61
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

[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] adamantane-1-carboxylate
CID 7873753
1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(2-nitrophenoxy)ethanone
CID 7858940
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937588
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870750
1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrole-3-carbaldehyde
CID 82289311
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549403
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 42983651
2-amino-6-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridin-1-ium-3,5-dicarbonitrile
CID 8004114
[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579198
1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16543832
1-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 43031704
[2-(dimethylamino)-2-oxoethyl]-[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium
CID 8694845

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium (CID 8767096) is [2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium is Cc1cc(C(=O)C[NH+](C)CC(=O)NC(C)(C)C)c(C)n1CCC1=CCCCC1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?
The InChIKey is DSVLOSXOEDIJJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H37N3O2/c1-17-14-20(18(2)26(17)13-12-19-10-8-7-9-11-19)21(27)15-25(6)16-22(28)24-23(3,4)5/h10,14H,7-9,11-13,15-16H2,1-6H3,(H,24,28)/p+1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium?
[2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium has a molecular weight of 388.58 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl]-[2-[1-[2-(cyclohexen-1-yl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8767096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).