4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide

C20H26N4O3 — CID 85095103

IUPAC4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2C3C(=O)N(CCCC)C(=O)C3C(C)N2C(C)=O)cc1
InChIInChI=1S/C20H26N4O3/c1-4-5-10-23-19(26)15-11(2)24(12(3)25)17(16(15)20(23)27)13-6-8-14(9-7-13)18(21)22/h6-9,11,15-17H,4-5,10H2,1-3H3,(H3,21,22)
InChIKeyAXRPBLMAKIRUKV-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.66
Rot. Bonds5

About 4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide

4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide (PubChem CID 85095103) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide
PubChem CID85095103
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(C2C3C(=O)N(CCCC)C(=O)C3C(C)N2C(C)=O)cc1
InChIInChI=1S/C20H26N4O3/c1-4-5-10-23-19(26)15-11(2)24(12(3)25)17(16(15)20(23)27)13-6-8-14(9-7-13)18(21)22/h6-9,11,15-17H,4-5,10H2,1-3H3,(H3,21,22)
InChIKeyAXRPBLMAKIRUKV-UHFFFAOYSA-N
XLogP1.66
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide?
The IUPAC name of 4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide (CID 85095103) is 4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide.
What is the SMILES notation for 4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide?
The canonical SMILES for 4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(C2C3C(=O)N(CCCC)C(=O)C3C(C)N2C(C)=O)cc1.
What is the InChIKey of 4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide?
The InChIKey is AXRPBLMAKIRUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-4-5-10-23-19(26)15-11(2)24(12(3)25)17(16(15)20(23)27)13-6-8-14(9-7-13)18(21)22/h6-9,11,15-17H,4-5,10H2,1-3H3,(H3,21,22).
What are the key properties of 4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide?
4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide has a molecular weight of 370.45 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-2-butyl-6-methyl-1,3-dioxo-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-4-yl)benzenecarboximidamide is sourced from PubChem (CID 85095103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).