methyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

C17H27N2O+ — CID 8622091

IUPACmethyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCC(C)=CC[NH+](C)CC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C17H26N2O/c1-12(2)7-8-19(6)11-16(20)18-17-14(4)9-13(3)10-15(17)5/h7,9-10H,8,11H2,1-6H3,(H,18,20)/p+1
InChIKeyKIBMWEAPJYLIMZ-UHFFFAOYSA-O
MW275.42 g/mol
LogP2.03
Rot. Bonds5

About methyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium

methyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (PubChem CID 8622091) has the molecular formula C17H27N2O+ and a molecular weight of 275.42 g/mol. Its IUPAC name is methyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.

Molecular Properties

Compound Namemethyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
PubChem CID8622091
Molecular FormulaC17H27N2O+
Molecular Weight275.42 g/mol
Exact Mass275.21
IUPAC Namemethyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
SMILESCC(C)=CC[NH+](C)CC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C17H26N2O/c1-12(2)7-8-19(6)11-16(20)18-17-14(4)9-13(3)10-15(17)5/h7,9-10H,8,11H2,1-6H3,(H,18,20)/p+1
InChIKeyKIBMWEAPJYLIMZ-UHFFFAOYSA-O
XLogP2.03
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-diethylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339145
methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8896238
[2-[di(propan-2-yl)amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339800
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
methyl-[2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8635335
methyl-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622689
3-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 793589
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339154
methyl-[(5-methylfuran-2-yl)methyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9103197
(2-cyanophenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622124
[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339260
methyl-[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8622808

Frequently Asked Questions

What is the IUPAC name of methyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The IUPAC name of methyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium (CID 8622091) is methyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium.
What is the SMILES notation for methyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The canonical SMILES for methyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is CC(C)=CC[NH+](C)CC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of methyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
The InChIKey is KIBMWEAPJYLIMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O/c1-12(2)7-8-19(6)11-16(20)18-17-14(4)9-13(3)10-15(17)5/h7,9-10H,8,11H2,1-6H3,(H,18,20)/p+1.
What are the key properties of methyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium?
methyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium has a molecular weight of 275.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(3-methylbut-2-enyl)-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium is sourced from PubChem (CID 8622091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).