4-amino-1-benzyl-5-(2,2-dimethoxyethyl)-5-methylimidazol-2-one

C15H21N3O3 — CID 79972959

IUPAC4-amino-1-benzyl-5-(2,2-dimethoxyethyl)-5-methylimidazol-2-one
SMILESCOC(CC1(C)C(N)=NC(=O)N1Cc1ccccc1)OC
InChIInChI=1S/C15H21N3O3/c1-15(9-12(20-2)21-3)13(16)17-14(19)18(15)10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,16,17,19)
InChIKeyPVWZKOHKARCKSD-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.75
Rot. Bonds6

About 4-amino-1-benzyl-5-(2,2-dimethoxyethyl)-5-methylimidazol-2-one

4-amino-1-benzyl-5-(2,2-dimethoxyethyl)-5-methylimidazol-2-one (PubChem CID 79972959) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-amino-1-benzyl-5-(2,2-dimethoxyethyl)-5-methylimidazol-2-one.

Molecular Properties

Compound Name4-amino-1-benzyl-5-(2,2-dimethoxyethyl)-5-methylimidazol-2-one
PubChem CID79972959
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-amino-1-benzyl-5-(2,2-dimethoxyethyl)-5-methylimidazol-2-one
SMILESCOC(CC1(C)C(N)=NC(=O)N1Cc1ccccc1)OC
InChIInChI=1S/C15H21N3O3/c1-15(9-12(20-2)21-3)13(16)17-14(19)18(15)10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,16,17,19)
InChIKeyPVWZKOHKARCKSD-UHFFFAOYSA-N
XLogP1.75
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-5-(2,2-dimethoxyethyl)-4-imino-5-methylimidazolidin-2-one
CID 138390974
4-amino-1-benzyl-9,9-dimethyl-1,3-diazaspiro[4.4]non-3-en-2-one
CID 79967773
4-amino-1-benzyl-8-methyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 79967037
4-amino-1-benzyl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one
CID 79967312
4-amino-1-benzyl-7,7,9-trimethyl-1,3-diazaspiro[4.4]non-3-en-2-one
CID 106664537
4-amino-1-benzyl-7,7-dimethyl-8-oxa-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 79972969
4-amino-1-benzyl-9-oxa-1,3-diazaspiro[4.6]undec-3-en-2-one
CID 79967038
4-amino-5-ethyl-1-(2-methoxyethyl)-5-methylimidazol-2-one
CID 79967094
4-amino-7-benzyl-1-ethyl-1,3,7-triazaspiro[4.4]non-3-en-2-one
CID 79961988
4-amino-1-benzyl-6-ethyl-1,3,8-triazaspiro[4.5]dec-3-en-2-one
CID 114510779
4'-amino-1'-benzylspiro[1,2,3,5,6,8-hexahydropyrrolizine-7,5'-imidazole]-2'-one
CID 82855845
4-amino-5-[(2-fluorophenyl)methyl]-5-methyl-1-(2-methylpropyl)imidazol-2-one
CID 114835186

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-benzyl-5-(2,2-dimethoxyethyl)-5-methylimidazol-2-one?
The IUPAC name of 4-amino-1-benzyl-5-(2,2-dimethoxyethyl)-5-methylimidazol-2-one (CID 79972959) is 4-amino-1-benzyl-5-(2,2-dimethoxyethyl)-5-methylimidazol-2-one.
What is the SMILES notation for 4-amino-1-benzyl-5-(2,2-dimethoxyethyl)-5-methylimidazol-2-one?
The canonical SMILES for 4-amino-1-benzyl-5-(2,2-dimethoxyethyl)-5-methylimidazol-2-one is COC(CC1(C)C(N)=NC(=O)N1Cc1ccccc1)OC.
What is the InChIKey of 4-amino-1-benzyl-5-(2,2-dimethoxyethyl)-5-methylimidazol-2-one?
The InChIKey is PVWZKOHKARCKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(9-12(20-2)21-3)13(16)17-14(19)18(15)10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,16,17,19).
What are the key properties of 4-amino-1-benzyl-5-(2,2-dimethoxyethyl)-5-methylimidazol-2-one?
4-amino-1-benzyl-5-(2,2-dimethoxyethyl)-5-methylimidazol-2-one has a molecular weight of 291.35 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-benzyl-5-(2,2-dimethoxyethyl)-5-methylimidazol-2-one is sourced from PubChem (CID 79972959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).