1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide

C21H22N2O4 — CID 108976442

IUPAC1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide
SMILESCCc1ccccc1NC(=O)C1(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N2O4/c1-2-15-5-3-4-6-16(15)23-20(25)21(9-10-21)19(24)22-12-14-7-8-17-18(11-14)27-13-26-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyBITSLMRBGIUSFO-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.01
Rot. Bonds6

About 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide

1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 108976442) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide
PubChem CID108976442
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide
SMILESCCc1ccccc1NC(=O)C1(C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N2O4/c1-2-15-5-3-4-6-16(15)23-20(25)21(9-10-21)19(24)22-12-14-7-8-17-18(11-14)27-13-26-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyBITSLMRBGIUSFO-UHFFFAOYSA-N
XLogP3.01
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.01
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-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
1-N-benzyl-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108974806
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-ethylphenyl)propanediamide
CID 108947205
1-N-[(3,4-dimethoxyphenyl)methyl]-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108978448
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'-(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'-(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'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108976433
1-N'-(2-ethylphenyl)-1-N-propylcyclopropane-1,1-dicarboxamide
CID 108970292
1-N'-(1,3-benzodioxol-5-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975024
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea
CID 108868905

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide (CID 108976442) is 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide is CCc1ccccc1NC(=O)C1(C(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is BITSLMRBGIUSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-2-15-5-3-4-6-16(15)23-20(25)21(9-10-21)19(24)22-12-14-7-8-17-18(11-14)27-13-26-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide?
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 366.42 g/mol, XLogP of 3.01, 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'-(2-ethylphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108976442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).