1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide

C20H19ClN2O4 — CID 108978412

IUPAC1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H19ClN2O4/c21-14-3-1-13(2-4-14)7-10-22-18(24)20(8-9-20)19(25)23-15-5-6-16-17(11-15)27-12-26-16/h1-6,11H,7-10,12H2,(H,22,24)(H,23,25)
InChIKeyLCRAGHWGIPFFPM-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.15
Rot. Bonds6

About 1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide

1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide (PubChem CID 108978412) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is 1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
PubChem CID108978412
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H19ClN2O4/c21-14-3-1-13(2-4-14)7-10-22-18(24)20(8-9-20)19(25)23-15-5-6-16-17(11-15)27-12-26-16/h1-6,11H,7-10,12H2,(H,22,24)(H,23,25)
InChIKeyLCRAGHWGIPFFPM-UHFFFAOYSA-N
XLogP3.15
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.15
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'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977536
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-yl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974870
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 109003009
1-N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3-phenylpropyl)cyclopropane-1,1-dicarboxamide
CID 108979235
1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672712
1-N'-(3,4-dichlorophenyl)-1-N-(2-phenylethyl)cyclopropane-1,1-dicarboxamide
CID 108977196
1-N-(1,3-benzodioxol-5-yl)-1-N'-(2-chlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982481
1-N'-(1,3-benzodioxol-5-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975024
N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide
CID 109261477
N-(1,3-benzodioxol-5-yl)-4-[2-(4-chlorophenyl)ethylamino]pyridine-2-carboxamide
CID 109215494
1-(1,3-benzodioxol-5-yl)-3-[2-(2,4-dichlorophenyl)ethyl]urea
CID 110372008

Frequently Asked Questions

What is the IUPAC name of 1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide (CID 108978412) is 1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide is O=C(NCCc1ccc(Cl)cc1)C1(C(=O)Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is LCRAGHWGIPFFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c21-14-3-1-13(2-4-14)7-10-22-18(24)20(8-9-20)19(25)23-15-5-6-16-17(11-15)27-12-26-16/h1-6,11H,7-10,12H2,(H,22,24)(H,23,25).
What are the key properties of 1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide?
1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 386.84 g/mol, XLogP of 3.15, 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-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108978412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).