[4-[acetyl(methyl)carbamoyl]phenyl]methyl-triethylazanium

C17H27N2O2+ — CID 130252010

IUPAC[4-[acetyl(methyl)carbamoyl]phenyl]methyl-triethylazanium
SMILESCC[N+](CC)(CC)Cc1ccc(C(=O)N(C)C(C)=O)cc1
InChIInChI=1S/C17H27N2O2/c1-6-19(7-2,8-3)13-15-9-11-16(12-10-15)17(21)18(5)14(4)20/h9-12H,6-8,13H2,1-5H3/q+1
InChIKeyUQVREIVPGKAABI-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.68
Rot. Bonds6

About [4-[acetyl(methyl)carbamoyl]phenyl]methyl-triethylazanium

[4-[acetyl(methyl)carbamoyl]phenyl]methyl-triethylazanium (PubChem CID 130252010) has the molecular formula C17H27N2O2+ and a molecular weight of 291.42 g/mol. Its IUPAC name is [4-[acetyl(methyl)carbamoyl]phenyl]methyl-triethylazanium.

Molecular Properties

Compound Name[4-[acetyl(methyl)carbamoyl]phenyl]methyl-triethylazanium
PubChem CID130252010
Molecular FormulaC17H27N2O2+
Molecular Weight291.42 g/mol
Exact Mass291.21
IUPAC Name[4-[acetyl(methyl)carbamoyl]phenyl]methyl-triethylazanium
SMILESCC[N+](CC)(CC)Cc1ccc(C(=O)N(C)C(C)=O)cc1
InChIInChI=1S/C17H27N2O2/c1-6-19(7-2,8-3)13-15-9-11-16(12-10-15)17(21)18(5)14(4)20/h9-12H,6-8,13H2,1-5H3/q+1
InChIKeyUQVREIVPGKAABI-UHFFFAOYSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[(triethylazaniumyl)methyl]benzenecarboperoxoate
CID 132541919
bis(benzyl(triethyl)azanium);terephthalate
CID 21225187
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
potassium;benzyl(triethyl)azanium;carbonic acid;hydride;hydrobromide
CID 174844713
triethyl-[(4-methylphenyl)methyl]azanium hydroxide
CID 23165760
N,N-diethyl-4-(methylsulfanylmethyl)benzamide
CID 60635900
bis(benzyl(triethyl)azanium);phthalate
CID 21225163
(4-acetylphenyl)methyl-trimethylazanium
CID 4054341
azane;benzyl(triethyl)azanium;hydrofluoride
CID 174537374
N-ethyl-N-methyl-4-(sulfanylmethyl)benzamide
CID 142914162
(4-ethenylphenyl)methyl-triethylazanium bromide
CID 11437971
N,N-dimethyl-4-(4-oxopentyl)benzamide
CID 10988164

Frequently Asked Questions

What is the IUPAC name of [4-[acetyl(methyl)carbamoyl]phenyl]methyl-triethylazanium?
The IUPAC name of [4-[acetyl(methyl)carbamoyl]phenyl]methyl-triethylazanium (CID 130252010) is [4-[acetyl(methyl)carbamoyl]phenyl]methyl-triethylazanium.
What is the SMILES notation for [4-[acetyl(methyl)carbamoyl]phenyl]methyl-triethylazanium?
The canonical SMILES for [4-[acetyl(methyl)carbamoyl]phenyl]methyl-triethylazanium is CC[N+](CC)(CC)Cc1ccc(C(=O)N(C)C(C)=O)cc1.
What is the InChIKey of [4-[acetyl(methyl)carbamoyl]phenyl]methyl-triethylazanium?
The InChIKey is UQVREIVPGKAABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N2O2/c1-6-19(7-2,8-3)13-15-9-11-16(12-10-15)17(21)18(5)14(4)20/h9-12H,6-8,13H2,1-5H3/q+1.
What are the key properties of [4-[acetyl(methyl)carbamoyl]phenyl]methyl-triethylazanium?
[4-[acetyl(methyl)carbamoyl]phenyl]methyl-triethylazanium has a molecular weight of 291.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl(methyl)carbamoyl]phenyl]methyl-triethylazanium is sourced from PubChem (CID 130252010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).