1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide

C20H17N3O4 — CID 108976489

IUPAC1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide
SMILESN#Cc1cccc(NC(=O)C2(C(=O)NCc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C20H17N3O4/c21-10-13-2-1-3-15(8-13)23-19(25)20(6-7-20)18(24)22-11-14-4-5-16-17(9-14)27-12-26-16/h1-5,8-9H,6-7,11-12H2,(H,22,24)(H,23,25)
InChIKeySGOSLGSTKHLAIT-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.32
Rot. Bonds5

About 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide

1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 108976489) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID108976489
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide
SMILESN#Cc1cccc(NC(=O)C2(C(=O)NCc3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C20H17N3O4/c21-10-13-2-1-3-15(8-13)23-19(25)20(6-7-20)18(24)22-11-14-4-5-16-17(9-14)27-12-26-16/h1-5,8-9H,6-7,11-12H2,(H,22,24)(H,23,25)
InChIKeySGOSLGSTKHLAIT-UHFFFAOYSA-N
XLogP2.32
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976431
1-N'-(1,3-benzodioxol-5-yl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974870
1-N-[(2-chlorophenyl)methyl]-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide
CID 108976029
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108976462
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976442
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-cyanoanilino)pyridine-2-carboxamide
CID 109212408
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide
CID 8745698
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975205
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780
6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109349304
1-N'-(3-cyanophenyl)-1-N-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108983653

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide (CID 108976489) is 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide is N#Cc1cccc(NC(=O)C2(C(=O)NCc3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is SGOSLGSTKHLAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c21-10-13-2-1-3-15(8-13)23-19(25)20(6-7-20)18(24)22-11-14-4-5-16-17(9-14)27-12-26-16/h1-5,8-9H,6-7,11-12H2,(H,22,24)(H,23,25).
What are the key properties of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide?
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 363.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108976489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).