2'-(2-methoxyethylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one

C14H17N3O3 — CID 136703808

IUPAC2'-(2-methoxyethylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one
SMILESCOCC/N=C1\NC(=O)C2(COCc3ccccc32)N1
InChIInChI=1S/C14H17N3O3/c1-19-7-6-15-13-16-12(18)14(17-13)9-20-8-10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3,(H2,15,16,17,18)
InChIKeyFROGBOHJGRTQRR-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.13
Rot. Bonds3

About 2'-(2-methoxyethylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one

2'-(2-methoxyethylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one (PubChem CID 136703808) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2'-(2-methoxyethylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one.

Molecular Properties

Compound Name2'-(2-methoxyethylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one
PubChem CID136703808
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2'-(2-methoxyethylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one
SMILESCOCC/N=C1\NC(=O)C2(COCc3ccccc32)N1
InChIInChI=1S/C14H17N3O3/c1-19-7-6-15-13-16-12(18)14(17-13)9-20-8-10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3,(H2,15,16,17,18)
InChIKeyFROGBOHJGRTQRR-UHFFFAOYSA-N
XLogP0.13
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2'-(2-methylpropylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one
CID 136703807
2'-sulfanylidenespiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one
CID 107150443
2-(2',5'-dioxospiro[1,3-dihydroisochromene-4,4'-imidazolidine]-1'-yl)acetic acid
CID 107150042
3-(2-methoxyethylimino)-1-benzoxepin-5-one
CID 56618223
methyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate
CID 107149902
4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid
CID 107149818
5'-ethylspiro[1,3-dihydroisochromene-4,4'-pyrrolidine]-2'-one
CID 107150400
4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid
CID 107150454
4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carbonitrile
CID 107150380
5-(2-cyclopropylphenyl)-N-(2-methoxyethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 155256350
N-benzyl-N-methyl-2-(4-methyl-1,3-dihydroisochromen-4-yl)ethanamine
CID 12706487
5-(4-chloro-2-methylphenyl)-2-(2-methoxyethylimino)imidazolidin-4-one
CID 136877697

Frequently Asked Questions

What is the IUPAC name of 2'-(2-methoxyethylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one?
The IUPAC name of 2'-(2-methoxyethylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one (CID 136703808) is 2'-(2-methoxyethylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one.
What is the SMILES notation for 2'-(2-methoxyethylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one?
The canonical SMILES for 2'-(2-methoxyethylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one is COCC/N=C1\NC(=O)C2(COCc3ccccc32)N1.
What is the InChIKey of 2'-(2-methoxyethylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one?
The InChIKey is FROGBOHJGRTQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-19-7-6-15-13-16-12(18)14(17-13)9-20-8-10-4-2-3-5-11(10)14/h2-5H,6-9H2,1H3,(H2,15,16,17,18).
What are the key properties of 2'-(2-methoxyethylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one?
2'-(2-methoxyethylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one has a molecular weight of 275.31 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2-methoxyethylimino)spiro[1,3-dihydroisochromene-4,5'-imidazolidine]-4'-one is sourced from PubChem (CID 136703808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).