1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide

C21H22N2O4 — CID 108975205

IUPAC1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
SMILESCc1ccc(CNC(=O)C2(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H22N2O4/c1-14-2-4-15(5-3-14)11-22-19(24)21(8-9-21)20(25)23-12-16-6-7-17-18(10-16)27-13-26-17/h2-7,10H,8-9,11-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyKVQHVOPOBVWGII-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.44
Rot. Bonds6

About 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide

1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide (PubChem CID 108975205) 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-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
PubChem CID108975205
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
SMILESCc1ccc(CNC(=O)C2(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C21H22N2O4/c1-14-2-4-15(5-3-14)11-22-19(24)21(8-9-21)20(25)23-12-16-6-7-17-18(10-16)27-13-26-17/h2-7,10H,8-9,11-13H2,1H3,(H,22,24)(H,23,25)
InChIKeyKVQHVOPOBVWGII-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
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'-(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'-(3-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108976431
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'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108976433
1-N'-(1,3-benzodioxol-5-yl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974870
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
1-amino-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
CID 39058403
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
CID 4849056
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256217
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

Frequently Asked Questions

What is the IUPAC name of 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide (CID 108975205) is 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide is Cc1ccc(CNC(=O)C2(C(=O)NCc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is KVQHVOPOBVWGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14-2-4-15(5-3-14)11-22-19(24)21(8-9-21)20(25)23-12-16-6-7-17-18(10-16)27-13-26-17/h2-7,10H,8-9,11-13H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide?
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 366.42 g/mol, XLogP of 2.44, 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-[(4-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108975205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).