(3E)-2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-ylidene)-N-(2-methylpropyl)propanamide

C13H20N2O3 — CID 154711077

IUPAC(3E)-2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-ylidene)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)/C=C1\CC(=O)N(C)C1=O
InChIInChI=1S/C13H20N2O3/c1-8(2)7-14-12(17)9(3)5-10-6-11(16)15(4)13(10)18/h5,8-9H,6-7H2,1-4H3,(H,14,17)/b10-5+
InChIKeyWICVCOUIAIPHIL-BJMVGYQFSA-N
MW252.31 g/mol
LogP0.71
Rot. Bonds4

About (3E)-2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-ylidene)-N-(2-methylpropyl)propanamide

(3E)-2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-ylidene)-N-(2-methylpropyl)propanamide (PubChem CID 154711077) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3E)-2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-ylidene)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(3E)-2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-ylidene)-N-(2-methylpropyl)propanamide
PubChem CID154711077
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(3E)-2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-ylidene)-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)C(C)/C=C1\CC(=O)N(C)C1=O
InChIInChI=1S/C13H20N2O3/c1-8(2)7-14-12(17)9(3)5-10-6-11(16)15(4)13(10)18/h5,8-9H,6-7H2,1-4H3,(H,14,17)/b10-5+
InChIKeyWICVCOUIAIPHIL-BJMVGYQFSA-N
XLogP0.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-ylidene)-N-(2-methylpropyl)propanamide?
The IUPAC name of (3E)-2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-ylidene)-N-(2-methylpropyl)propanamide (CID 154711077) is (3E)-2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-ylidene)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (3E)-2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-ylidene)-N-(2-methylpropyl)propanamide?
The canonical SMILES for (3E)-2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-ylidene)-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)/C=C1\CC(=O)N(C)C1=O.
What is the InChIKey of (3E)-2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-ylidene)-N-(2-methylpropyl)propanamide?
The InChIKey is WICVCOUIAIPHIL-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8(2)7-14-12(17)9(3)5-10-6-11(16)15(4)13(10)18/h5,8-9H,6-7H2,1-4H3,(H,14,17)/b10-5+.
What are the key properties of (3E)-2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-ylidene)-N-(2-methylpropyl)propanamide?
(3E)-2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-ylidene)-N-(2-methylpropyl)propanamide has a molecular weight of 252.31 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methyl-3-(1-methyl-2,5-dioxopyrrolidin-3-ylidene)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 154711077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).