2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole;ethylsulfamic acid

C15H25N3O3S — CID 175589184

IUPAC2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole;ethylsulfamic acid
SMILESCCC1CN(C)C(Cc2ccccc2)=N1.CCNS(=O)(=O)O
InChIInChI=1S/C13H18N2.C2H7NO3S/c1-3-12-10-15(2)13(14-12)9-11-7-5-4-6-8-11;1-2-3-7(4,5)6/h4-8,12H,3,9-10H2,1-2H3;3H,2H2,1H3,(H,4,5,6)
InChIKeyPOJFAWPGSPMHDL-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.75
Rot. Bonds5

About 2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole;ethylsulfamic acid

2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole;ethylsulfamic acid (PubChem CID 175589184) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole;ethylsulfamic acid.

Molecular Properties

Compound Name2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole;ethylsulfamic acid
PubChem CID175589184
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole;ethylsulfamic acid
SMILESCCC1CN(C)C(Cc2ccccc2)=N1.CCNS(=O)(=O)O
InChIInChI=1S/C13H18N2.C2H7NO3S/c1-3-12-10-15(2)13(14-12)9-11-7-5-4-6-8-11;1-2-3-7(4,5)6/h4-8,12H,3,9-10H2,1-2H3;3H,2H2,1H3,(H,4,5,6)
InChIKeyPOJFAWPGSPMHDL-UHFFFAOYSA-N
XLogP1.75
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole
CID 175140303
benzylsulfamic acid;ethane
CID 154691965
3-benzyl-2-methyl-5-phenyl-1,5-dihydro-2,4-benzodiazepine
CID 14978261
[(4S)-4-benzyl-1-methyl-4,5-dihydroimidazol-2-yl]methanediol
CID 91584546
[1-benzyl-4-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-2-yl]sulfamic acid
CID 175352808
2-benzyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydroimidazole
CID 53483626
1-(2-benzyl-3-methyl-4,5-dihydro-1,3-diazepin-6-yl)propan-1-one
CID 144959880
N-(ethylsulfamoyl)-3-phenyl-2-pyrrolidin-1-ylpropan-1-amine
CID 110611088
sodium 3-(2-benzyl-4,5-dihydroimidazol-1-yl)-3-oxopropane-1-sulfonic acid
CID 54599869
N-(ethylsulfamoyl)-2-methyl-1-phenylpropan-2-amine
CID 110628381
N-(ethylsulfamoyl)benzamide
CID 154250118
1-benzylsulfonyl-N-ethyl-4H-pyridin-4-amine
CID 139993944

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole;ethylsulfamic acid?
The IUPAC name of 2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole;ethylsulfamic acid (CID 175589184) is 2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole;ethylsulfamic acid.
What is the SMILES notation for 2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole;ethylsulfamic acid?
The canonical SMILES for 2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole;ethylsulfamic acid is CCC1CN(C)C(Cc2ccccc2)=N1.CCNS(=O)(=O)O.
What is the InChIKey of 2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole;ethylsulfamic acid?
The InChIKey is POJFAWPGSPMHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2.C2H7NO3S/c1-3-12-10-15(2)13(14-12)9-11-7-5-4-6-8-11;1-2-3-7(4,5)6/h4-8,12H,3,9-10H2,1-2H3;3H,2H2,1H3,(H,4,5,6).
What are the key properties of 2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole;ethylsulfamic acid?
2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole;ethylsulfamic acid has a molecular weight of 327.45 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-ethyl-1-methyl-4,5-dihydroimidazole;ethylsulfamic acid is sourced from PubChem (CID 175589184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).