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

C20H20N2O4 — CID 108974741

IUPAC1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
SMILESO=C(NCc1ccccc1)C1(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H20N2O4/c23-18(21-11-14-4-2-1-3-5-14)20(8-9-20)19(24)22-12-15-6-7-16-17(10-15)26-13-25-16/h1-7,10H,8-9,11-13H2,(H,21,23)(H,22,24)
InChIKeyIOUCNTMRYWXAML-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.13
Rot. Bonds6

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

1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide (PubChem CID 108974741) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
PubChem CID108974741
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
SMILESO=C(NCc1ccccc1)C1(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H20N2O4/c23-18(21-11-14-4-2-1-3-5-14)20(8-9-20)19(24)22-12-15-6-7-16-17(10-15)26-13-25-16/h1-7,10H,8-9,11-13H2,(H,21,23)(H,22,24)
InChIKeyIOUCNTMRYWXAML-UHFFFAOYSA-N
XLogP2.13
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-yl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974870
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780
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'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108976433
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976442
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976431
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide
CID 108976489
1-amino-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
CID 39058403
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-chloro-4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108976462
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
N-(1,3-benzodioxol-5-ylmethylcarbamoyl)furan-2-carboxamide
CID 110866090
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795

Frequently Asked Questions

What is the IUPAC name of 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide (CID 108974741) is 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide is O=C(NCc1ccccc1)C1(C(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide?
The InChIKey is IOUCNTMRYWXAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-18(21-11-14-4-2-1-3-5-14)20(8-9-20)19(24)22-12-15-6-7-16-17(10-15)26-13-25-16/h1-7,10H,8-9,11-13H2,(H,21,23)(H,22,24).
What are the key properties of 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide?
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide has a molecular weight of 352.39 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108974741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).