1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one

C22H28N2O9 — CID 159571593

IUPAC1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one
SMILESCC1OC(=O)C(C)OC1=O.C[N+]1=C(C(=O)[O-])N(Cc2ccccc2)CC1.O=C1OCCCO1
InChIInChI=1S/C12H14N2O2.C6H8O4.C4H6O3/c1-13-7-8-14(11(13)12(15)16)9-10-5-3-2-4-6-10;1-3-5(7)10-4(2)6(8)9-3;5-4-6-2-1-3-7-4/h2-6H,7-9H2,1H3;3-4H,1-2H3;1-3H2
InChIKeyNUMHKUXLORHLHA-UHFFFAOYSA-N
MW464.47 g/mol
LogP-0.30
Rot. Bonds3

About 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one

1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one (PubChem CID 159571593) has the molecular formula C22H28N2O9 and a molecular weight of 464.47 g/mol. Its IUPAC name is 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one.

Molecular Properties

Compound Name1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one
PubChem CID159571593
Molecular FormulaC22H28N2O9
Molecular Weight464.47 g/mol
Exact Mass464.18
IUPAC Name1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one
SMILESCC1OC(=O)C(C)OC1=O.C[N+]1=C(C(=O)[O-])N(Cc2ccccc2)CC1.O=C1OCCCO1
InChIInChI=1S/C12H14N2O2.C6H8O4.C4H6O3/c1-13-7-8-14(11(13)12(15)16)9-10-5-3-2-4-6-10;1-3-5(7)10-4(2)6(8)9-3;5-4-6-2-1-3-7-4/h2-6H,7-9H2,1H3;3-4H,1-2H3;1-3H2
InChIKeyNUMHKUXLORHLHA-UHFFFAOYSA-N
XLogP-0.30
TPSA134.51 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-[4-[(3-benzyl-1,3-oxazolidin-2-ylidene)amino]phenyl]ethanone
CID 11543886
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CID 23504963
tert-butyl 4-benzyl-3-oxomorpholine-2-carboxylate
CID 15649498
(5S)-3-benzyl-5-methyl-1,3-oxazinan-2-one
CID 122420073
4-benzyl-6-methylthiomorpholin-3-one
CID 10560956
(6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one
CID 70601041
1-benzyl-3-(2-oxopropyl)pyrrolidin-2-one
CID 59305555
2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione
CID 139227598
3-benzyl-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 117274608
N-benzyl-N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 57349236
1-benzyl-3-ethylpiperidin-2-one
CID 13440525
1-benzyl-4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 42906906

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one?
The IUPAC name of 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one (CID 159571593) is 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one.
What is the SMILES notation for 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one?
The canonical SMILES for 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one is CC1OC(=O)C(C)OC1=O.C[N+]1=C(C(=O)[O-])N(Cc2ccccc2)CC1.O=C1OCCCO1.
What is the InChIKey of 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one?
The InChIKey is NUMHKUXLORHLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.C6H8O4.C4H6O3/c1-13-7-8-14(11(13)12(15)16)9-10-5-3-2-4-6-10;1-3-5(7)10-4(2)6(8)9-3;5-4-6-2-1-3-7-4/h2-6H,7-9H2,1H3;3-4H,1-2H3;1-3H2.
What are the key properties of 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one?
1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one has a molecular weight of 464.47 g/mol, XLogP of -0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate;3,6-dimethyl-1,4-dioxane-2,5-dione;1,3-dioxan-2-one is sourced from PubChem (CID 159571593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).