N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide

C31H26N2O6 — CID 171432416

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C31H26N2O6/c34-30(32-16-22-5-11-26-28(14-22)38-18-36-26)24-7-1-20(2-8-24)13-21-3-9-25(10-4-21)31(35)33-17-23-6-12-27-29(15-23)39-19-37-27/h1-12,14-15H,13,16-19H2,(H,32,34)(H,33,35)
InChIKeyVMEGOMSVZAEQQS-UHFFFAOYSA-N
MW522.56 g/mol
LogP4.59
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide (PubChem CID 171432416) has the molecular formula C31H26N2O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
PubChem CID171432416
Molecular FormulaC31H26N2O6
Molecular Weight522.56 g/mol
Exact Mass522.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C31H26N2O6/c34-30(32-16-22-5-11-26-28(14-22)38-18-36-26)24-7-1-20(2-8-24)13-21-3-9-25(10-4-21)31(35)33-17-23-6-12-27-29(15-23)39-19-37-27/h1-12,14-15H,13,16-19H2,(H,32,34)(H,33,35)
InChIKeyVMEGOMSVZAEQQS-UHFFFAOYSA-N
XLogP4.59
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
N-(1,3-benzodioxol-5-ylmethyl)-4-heptylbenzamide
CID 5104901
N-(1,3-benzodioxol-5-ylmethyl)-4-(difluoromethoxy)benzamide
CID 2623503
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide (CID 171432416) is N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(Cc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide?
The InChIKey is VMEGOMSVZAEQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6/c34-30(32-16-22-5-11-26-28(14-22)38-18-36-26)24-7-1-20(2-8-24)13-21-3-9-25(10-4-21)31(35)33-17-23-6-12-27-29(15-23)39-19-37-27/h1-12,14-15H,13,16-19H2,(H,32,34)(H,33,35).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide has a molecular weight of 522.56 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide is sourced from PubChem (CID 171432416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).