N,3-dimethyl-N-(oxan-2-ylmethyl)imidazol-3-ium-1-carboxamide

C12H20N3O2+ — CID 61432416

IUPACN,3-dimethyl-N-(oxan-2-ylmethyl)imidazol-3-ium-1-carboxamide
SMILESCN(CC1CCCCO1)C(=O)n1cc[n+](C)c1
InChIInChI=1S/C12H20N3O2/c1-13-6-7-15(10-13)12(16)14(2)9-11-5-3-4-8-17-11/h6-7,10-11H,3-5,8-9H2,1-2H3/q+1
InChIKeyXEPXOHDASXMEAB-UHFFFAOYSA-N
MW238.31 g/mol
LogP0.78
Rot. Bonds2

About N,3-dimethyl-N-(oxan-2-ylmethyl)imidazol-3-ium-1-carboxamide

N,3-dimethyl-N-(oxan-2-ylmethyl)imidazol-3-ium-1-carboxamide (PubChem CID 61432416) has the molecular formula C12H20N3O2+ and a molecular weight of 238.31 g/mol. Its IUPAC name is N,3-dimethyl-N-(oxan-2-ylmethyl)imidazol-3-ium-1-carboxamide.

Molecular Properties

Compound NameN,3-dimethyl-N-(oxan-2-ylmethyl)imidazol-3-ium-1-carboxamide
PubChem CID61432416
Molecular FormulaC12H20N3O2+
Molecular Weight238.31 g/mol
Exact Mass238.16
IUPAC NameN,3-dimethyl-N-(oxan-2-ylmethyl)imidazol-3-ium-1-carboxamide
SMILESCN(CC1CCCCO1)C(=O)n1cc[n+](C)c1
InChIInChI=1S/C12H20N3O2/c1-13-6-7-15(10-13)12(16)14(2)9-11-5-3-4-8-17-11/h6-7,10-11H,3-5,8-9H2,1-2H3/q+1
InChIKeyXEPXOHDASXMEAB-UHFFFAOYSA-N
XLogP0.78
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[methyl(oxan-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
CID 81126391
methyl(oxolan-2-ylmethyl)carbamic acid
CID 90935828
N-methyl-N-(oxan-2-ylmethyl)cyclopropanecarboxamide
CID 61150958
2-methyl-3-[methyl(oxan-2-ylmethyl)amino]-3-oxopropanoic acid
CID 114898209
3-amino-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61436031
N-methyl-N-(oxan-2-ylmethyl)prop-2-enamide
CID 61435743
4-amino-N-methyl-N-(oxan-2-ylmethyl)benzamide;hydrochloride
CID 119746333
N,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide
CID 61243218
2-[carboxymethyl-[methyl(oxan-2-ylmethyl)carbamoyl]amino]acetic acid
CID 63645794
2-[methyl-[methyl(oxan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 55096980
N-methyl-N-(oxolan-2-ylmethyl)carbamoyl chloride
CID 79887071
1-methyl-3-[[(2S)-oxan-2-yl]methyl]imidazol-1-ium;trifluoromethanesulfonate
CID 139194925

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-(oxan-2-ylmethyl)imidazol-3-ium-1-carboxamide?
The IUPAC name of N,3-dimethyl-N-(oxan-2-ylmethyl)imidazol-3-ium-1-carboxamide (CID 61432416) is N,3-dimethyl-N-(oxan-2-ylmethyl)imidazol-3-ium-1-carboxamide.
What is the SMILES notation for N,3-dimethyl-N-(oxan-2-ylmethyl)imidazol-3-ium-1-carboxamide?
The canonical SMILES for N,3-dimethyl-N-(oxan-2-ylmethyl)imidazol-3-ium-1-carboxamide is CN(CC1CCCCO1)C(=O)n1cc[n+](C)c1.
What is the InChIKey of N,3-dimethyl-N-(oxan-2-ylmethyl)imidazol-3-ium-1-carboxamide?
The InChIKey is XEPXOHDASXMEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N3O2/c1-13-6-7-15(10-13)12(16)14(2)9-11-5-3-4-8-17-11/h6-7,10-11H,3-5,8-9H2,1-2H3/q+1.
What are the key properties of N,3-dimethyl-N-(oxan-2-ylmethyl)imidazol-3-ium-1-carboxamide?
N,3-dimethyl-N-(oxan-2-ylmethyl)imidazol-3-ium-1-carboxamide has a molecular weight of 238.31 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-(oxan-2-ylmethyl)imidazol-3-ium-1-carboxamide is sourced from PubChem (CID 61432416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).