2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide

C21H22N2O4 — CID 109136687

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide
SMILESCCc1ccc(NC(=O)C2CC2C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H22N2O4/c1-2-13-3-6-15(7-4-13)23-21(25)17-10-16(17)20(24)22-11-14-5-8-18-19(9-14)27-12-26-18/h3-9,16-17H,2,10-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyHBCLVKCCOADLPL-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.87
Rot. Bonds6

About 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide

2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide (PubChem CID 109136687) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide
PubChem CID109136687
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide
SMILESCCc1ccc(NC(=O)C2CC2C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H22N2O4/c1-2-13-3-6-15(7-4-13)23-21(25)17-10-16(17)20(24)22-11-14-5-8-18-19(9-14)27-12-26-18/h3-9,16-17H,2,10-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyHBCLVKCCOADLPL-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-fluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109136698
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(dimethylamino)ethyl]cyclopropane-1,2-dicarboxamide
CID 109133652
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyethyl)cyclopropane-1,2-dicarboxamide
CID 109132923
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(2-fluorophenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135882
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
N-(1,3-benzodioxol-5-ylmethyl)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132202
1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[(4-fluorophenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109136136
N-(1,3-benzodioxol-5-ylmethyl)-2-(morpholine-4-carbonyl)cyclopropane-1-carboxamide
CID 109133289
N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
CID 2290813
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795
2-[(4-ethylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 54918615
1-N-[4-(diethylamino)phenyl]-2-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109142108

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide (CID 109136687) is 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide is CCc1ccc(NC(=O)C2CC2C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide?
The InChIKey is HBCLVKCCOADLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-2-13-3-6-15(7-4-13)23-21(25)17-10-16(17)20(24)22-11-14-5-8-18-19(9-14)27-12-26-18/h3-9,16-17H,2,10-12H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide?
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-ethylphenyl)cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 109136687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).