[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

C19H24N4O8 — CID 24818065

IUPAC[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(CC)NC(=O)N(CC(=O)OC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)C1=O
InChIInChI=1S/C19H24N4O8/c1-5-19(6-2)17(26)22(18(27)21-19)10-15(24)31-11(3)16(25)20-13-9-12(23(28)29)7-8-14(13)30-4/h7-9,11H,5-6,10H2,1-4H3,(H,20,25)(H,21,27)
InChIKeyDBOWPVDSMIDVCX-UHFFFAOYSA-N
MW436.42 g/mol
LogP1.58
Rot. Bonds9

About [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 24818065) has the molecular formula C19H24N4O8 and a molecular weight of 436.42 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
PubChem CID24818065
Molecular FormulaC19H24N4O8
Molecular Weight436.42 g/mol
Exact Mass436.16
IUPAC Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(CC)NC(=O)N(CC(=O)OC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)C1=O
InChIInChI=1S/C19H24N4O8/c1-5-19(6-2)17(26)22(18(27)21-19)10-15(24)31-11(3)16(25)20-13-9-12(23(28)29)7-8-14(13)30-4/h7-9,11H,5-6,10H2,1-4H3,(H,20,25)(H,21,27)
InChIKeyDBOWPVDSMIDVCX-UHFFFAOYSA-N
XLogP1.58
TPSA157.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 24818065) is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The canonical SMILES for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is CCC1(CC)NC(=O)N(CC(=O)OC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)C1=O.
What is the InChIKey of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The InChIKey is DBOWPVDSMIDVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O8/c1-5-19(6-2)17(26)22(18(27)21-19)10-15(24)31-11(3)16(25)20-13-9-12(23(28)29)7-8-14(13)30-4/h7-9,11H,5-6,10H2,1-4H3,(H,20,25)(H,21,27).
What are the key properties of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 436.42 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 24818065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).