[3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate

C19H17N5O8 — CID 172941817

IUPAC[3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate
SMILESNC(=O)CCC(=O)OCN1C(=O)CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O
InChIInChI=1S/C19H17N5O8/c20-16(25)7-8-18(27)31-11-22-17(26)10-23(19(22)28)21-9-14-5-6-15(32-14)12-1-3-13(4-2-12)24(29)30/h1-6,9H,7-8,10-11H2,(H2,20,25)/b21-9+
InChIKeySPLMVNIXEZDGFB-ZVBGSRNCSA-N
MW443.37 g/mol
LogP1.22
Rot. Bonds9

About [3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate

[3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate (PubChem CID 172941817) has the molecular formula C19H17N5O8 and a molecular weight of 443.37 g/mol. Its IUPAC name is [3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate.

Molecular Properties

Compound Name[3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate
PubChem CID172941817
Molecular FormulaC19H17N5O8
Molecular Weight443.37 g/mol
Exact Mass443.11
IUPAC Name[3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate
SMILESNC(=O)CCC(=O)OCN1C(=O)CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O
InChIInChI=1S/C19H17N5O8/c20-16(25)7-8-18(27)31-11-22-17(26)10-23(19(22)28)21-9-14-5-6-15(32-14)12-1-3-13(4-2-12)24(29)30/h1-6,9H,7-8,10-11H2,(H2,20,25)/b21-9+
InChIKeySPLMVNIXEZDGFB-ZVBGSRNCSA-N
XLogP1.22
TPSA178.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[3-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 2-aminoacetate
CID 138574610
3-(hydroxymethyl)-1-[(E)-[5-[4-(methoxyamino)phenyl]furan-2-yl]methylideneamino]imidazolidine-2,4-dione
CID 142563430
3-(2-hydroxyethyl)-1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 154206915
3-(hydroxymethyl)-1-[(Z)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 6436103
1-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-(3-chloropropyl)imidazolidine-2,4-dione
CID 19375579
(Z)-N-(4-methylpiperazin-1-yl)-1-[5-(4-nitrophenyl)furan-2-yl]methanimine
CID 5403502
1-methylpyridin-1-ium;1-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione
CID 22750243
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-[4-(4-methylpiperazin-1-yl)butyl]imidazolidine-2,4-dione;hydrochloride
CID 66831807
potassium 3-[5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 171145396
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
2-benzylsulfanyl-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 3948367
2-(2-nitrophenoxy)-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 6871801

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate?
The IUPAC name of [3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate (CID 172941817) is [3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate.
What is the SMILES notation for [3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate?
The canonical SMILES for [3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate is NC(=O)CCC(=O)OCN1C(=O)CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O.
What is the InChIKey of [3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate?
The InChIKey is SPLMVNIXEZDGFB-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H17N5O8/c20-16(25)7-8-18(27)31-11-22-17(26)10-23(19(22)28)21-9-14-5-6-15(32-14)12-1-3-13(4-2-12)24(29)30/h1-6,9H,7-8,10-11H2,(H2,20,25)/b21-9+.
What are the key properties of [3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate?
[3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate has a molecular weight of 443.37 g/mol, XLogP of 1.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2,5-dioxoimidazolidin-1-yl]methyl 4-amino-4-oxobutanoate is sourced from PubChem (CID 172941817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).