N-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide

C8H14N3O+ — CID 101430503

IUPACN-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide
SMILESCCNC(=O)Cn1cc[n+](C)c1
InChIInChI=1S/C8H13N3O/c1-3-9-8(12)6-11-5-4-10(2)7-11/h4-5,7H,3,6H2,1-2H3/p+1
InChIKeyMPSBIWLBAYZFLE-UHFFFAOYSA-O
MW168.22 g/mol
LogP-0.55
Rot. Bonds3

About N-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide

N-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide (PubChem CID 101430503) has the molecular formula C8H14N3O+ and a molecular weight of 168.22 g/mol. Its IUPAC name is N-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide
PubChem CID101430503
Molecular FormulaC8H14N3O+
Molecular Weight168.22 g/mol
Exact Mass168.11
IUPAC NameN-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide
SMILESCCNC(=O)Cn1cc[n+](C)c1
InChIInChI=1S/C8H13N3O/c1-3-9-8(12)6-11-5-4-10(2)7-11/h4-5,7H,3,6H2,1-2H3/p+1
InChIKeyMPSBIWLBAYZFLE-UHFFFAOYSA-O
XLogP-0.55
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tetrakis(2-(3-methylimidazol-3-ium-1-yl)acetic acid);tetrachloride
CID 160699862
methyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]ethyl phosphate
CID 58868462
N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride
CID 18552056
N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide tetrafluoroborate
CID 24851356
N-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride
CID 44722018
N-methyl-1-(3-methylimidazol-3-ium-1-yl)methanamine
CID 58005271
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87366612
acetic acid;1-ethyl-3-methylimidazol-3-ium;sulfuric acid
CID 139449922
ethyl 2-[2-(3-methylimidazol-3-ium-1-yl)acetyl]oxy-2-phosphanylacetate
CID 90887667
1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate
CID 175511750
1-ethyl-3-methylimidazol-3-ium;trihydroxy(methyl)phosphanium
CID 157370817

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide?
The IUPAC name of N-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide (CID 101430503) is N-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide.
What is the SMILES notation for N-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide?
The canonical SMILES for N-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide is CCNC(=O)Cn1cc[n+](C)c1.
What is the InChIKey of N-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide?
The InChIKey is MPSBIWLBAYZFLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H13N3O/c1-3-9-8(12)6-11-5-4-10(2)7-11/h4-5,7H,3,6H2,1-2H3/p+1.
What are the key properties of N-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide?
N-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide has a molecular weight of 168.22 g/mol, XLogP of -0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(3-methylimidazol-3-ium-1-yl)acetamide is sourced from PubChem (CID 101430503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).