[3-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 2-aminoacetate

C18H19N5O6 — CID 138574610

IUPAC[3-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 2-aminoacetate
SMILESCONc1ccc(-c2ccc(/C=N/N3CC(=O)N(COC(=O)CN)C3=O)o2)cc1
InChIInChI=1S/C18H19N5O6/c1-27-21-13-4-2-12(3-5-13)15-7-6-14(29-15)9-20-23-10-16(24)22(18(23)26)11-28-17(25)8-19/h2-7,9,21H,8,10-11,19H2,1H3/b20-9+
InChIKeyQKYRAKVAQBYMAV-AWQFTUOYSA-N
MW401.38 g/mol
LogP0.98
Rot. Bonds8

About [3-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 2-aminoacetate

[3-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 2-aminoacetate (PubChem CID 138574610) has the molecular formula C18H19N5O6 and a molecular weight of 401.38 g/mol. Its IUPAC name is [3-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 2-aminoacetate.

Molecular Properties

Compound Name[3-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 2-aminoacetate
PubChem CID138574610
Molecular FormulaC18H19N5O6
Molecular Weight401.38 g/mol
Exact Mass401.13
IUPAC Name[3-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 2-aminoacetate
SMILESCONc1ccc(-c2ccc(/C=N/N3CC(=O)N(COC(=O)CN)C3=O)o2)cc1
InChIInChI=1S/C18H19N5O6/c1-27-21-13-4-2-12(3-5-13)15-7-6-14(29-15)9-20-23-10-16(24)22(18(23)26)11-28-17(25)8-19/h2-7,9,21H,8,10-11,19H2,1H3/b20-9+
InChIKeyQKYRAKVAQBYMAV-AWQFTUOYSA-N
XLogP0.98
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-1-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]imidazolidine-2,4-dione
CID 142563430
[3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate
CID 172941817
1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(3-chloropropyl)imidazolidine-2,4-dione
CID 19375579
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione;hydrochloride
CID 66831807
bis((Z)-but-2-enedioic acid);1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione
CID 86749076
3-(2-aminopropanoyl)-1-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione;hydrochloride
CID 24839038
1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-1-yl]butyl]imidazolidine-2,4-dione
CID 118705976
3-(2-hydroxyethyl)-1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 154206915
methyl 4-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate
CID 3784898
ethyl 4-[5-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)iminomethyl]furan-2-yl]benzoate
CID 2083432
tert-butyl N-[1-[3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70633334
methyl 4-[5-[[(4-sulfamoylphenyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 50883870

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 2-aminoacetate?
The IUPAC name of [3-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 2-aminoacetate (CID 138574610) is [3-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 2-aminoacetate.
What is the SMILES notation for [3-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 2-aminoacetate?
The canonical SMILES for [3-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 2-aminoacetate is CONc1ccc(-c2ccc(/C=N/N3CC(=O)N(COC(=O)CN)C3=O)o2)cc1.
What is the InChIKey of [3-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 2-aminoacetate?
The InChIKey is QKYRAKVAQBYMAV-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H19N5O6/c1-27-21-13-4-2-12(3-5-13)15-7-6-14(29-15)9-20-23-10-16(24)22(18(23)26)11-28-17(25)8-19/h2-7,9,21H,8,10-11,19H2,1H3/b20-9+.
What are the key properties of [3-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 2-aminoacetate?
[3-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 2-aminoacetate has a molecular weight of 401.38 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 2-aminoacetate is sourced from PubChem (CID 138574610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).