N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide

C11H20N3O+ — CID 43274818

IUPACN-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide
SMILESCCC(C)N(CC)C(=O)n1cc[n+](C)c1
InChIInChI=1S/C11H20N3O/c1-5-10(3)14(6-2)11(15)13-8-7-12(4)9-13/h7-10H,5-6H2,1-4H3/q+1
InChIKeySTJDNSUINHVXHN-UHFFFAOYSA-N
MW210.30 g/mol
LogP1.40
Rot. Bonds3

About N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide

N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide (PubChem CID 43274818) has the molecular formula C11H20N3O+ and a molecular weight of 210.30 g/mol. Its IUPAC name is N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide
PubChem CID43274818
Molecular FormulaC11H20N3O+
Molecular Weight210.30 g/mol
Exact Mass210.16
IUPAC NameN-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide
SMILESCCC(C)N(CC)C(=O)n1cc[n+](C)c1
InChIInChI=1S/C11H20N3O/c1-5-10(3)14(6-2)11(15)13-8-7-12(4)9-13/h7-10H,5-6H2,1-4H3/q+1
InChIKeySTJDNSUINHVXHN-UHFFFAOYSA-N
XLogP1.40
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,3-dimethyl-N-pentan-3-ylimidazol-3-ium-1-carboxamide
CID 43571462
N-ethyl-N-(2-methoxyethyl)-3-methylimidazol-3-ium-1-carboxamide
CID 61446685
N,N-bis(2-ethoxyethyl)-3-methylimidazol-3-ium-1-carboxamide iodide
CID 82960510
methyl 2-[(2-methoxy-2-oxoethyl)-(3-methylimidazol-3-ium-1-carbonyl)amino]acetate
CID 62955558
3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)imidazol-3-ium-1-carboxamide iodide
CID 55008679
2-methoxy-1-(3-methylimidazol-3-ium-1-yl)propan-1-one
CID 75183993
N,3-dimethyl-N-(1-thiophen-2-ylpropan-2-yl)imidazol-3-ium-1-carboxamide
CID 79486718
N-(cyclohexylmethyl)-N,3-dimethylimidazol-3-ium-1-carboxamide
CID 54948829
N-butan-2-yl-N-ethylcarbamoyl bromide
CID 140982150
N,3-dimethyl-N-(oxolan-3-yl)imidazol-3-ium-1-carboxamide iodide
CID 82748424
1-(3-methylimidazol-3-ium-1-yl)butyl acetate
CID 175074173
3-(3-methylimidazol-3-ium-1-yl)pentanoic acid
CID 176654185

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide?
The IUPAC name of N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide (CID 43274818) is N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide?
The canonical SMILES for N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide is CCC(C)N(CC)C(=O)n1cc[n+](C)c1.
What is the InChIKey of N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide?
The InChIKey is STJDNSUINHVXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N3O/c1-5-10(3)14(6-2)11(15)13-8-7-12(4)9-13/h7-10H,5-6H2,1-4H3/q+1.
What are the key properties of N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide?
N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide has a molecular weight of 210.30 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-ethyl-3-methylimidazol-3-ium-1-carboxamide is sourced from PubChem (CID 43274818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).