N,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-(1-phenylprop-1-en-2-yl)azetidine-2-carboxamide

C27H22N2O6 — CID 3710994

IUPACN,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-(1-phenylprop-1-en-2-yl)azetidine-2-carboxamide
SMILESCC(=Cc1ccccc1)C1(C(=O)Nc2ccc3c(c2)OCO3)CC(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H22N2O6/c1-17(11-18-5-3-2-4-6-18)27(26(31)28-19-7-9-21-23(12-19)34-15-32-21)14-25(30)29(27)20-8-10-22-24(13-20)35-16-33-22/h2-13H,14-16H2,1H3,(H,28,31)
InChIKeyCETCQKKLTFUQCC-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.36
Rot. Bonds5

About N,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-(1-phenylprop-1-en-2-yl)azetidine-2-carboxamide

N,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-(1-phenylprop-1-en-2-yl)azetidine-2-carboxamide (PubChem CID 3710994) has the molecular formula C27H22N2O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is N,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-(1-phenylprop-1-en-2-yl)azetidine-2-carboxamide.

Molecular Properties

Compound NameN,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-(1-phenylprop-1-en-2-yl)azetidine-2-carboxamide
PubChem CID3710994
Molecular FormulaC27H22N2O6
Molecular Weight470.48 g/mol
Exact Mass470.15
IUPAC NameN,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-(1-phenylprop-1-en-2-yl)azetidine-2-carboxamide
SMILESCC(=Cc1ccccc1)C1(C(=O)Nc2ccc3c(c2)OCO3)CC(=O)N1c1ccc2c(c1)OCO2
InChIInChI=1S/C27H22N2O6/c1-17(11-18-5-3-2-4-6-18)27(26(31)28-19-7-9-21-23(12-19)34-15-32-21)14-25(30)29(27)20-8-10-22-24(13-20)35-16-33-22/h2-13H,14-16H2,1H3,(H,28,31)
InChIKeyCETCQKKLTFUQCC-UHFFFAOYSA-N
XLogP4.36
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-pyridin-3-ylazetidine-2-carboxamide
CID 3609277
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CID 4106400
3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one
CID 896427
N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide
CID 46948137
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CID 110563457
N-(1,3-benzodioxol-5-yl)-2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetamide
CID 9401678
N-(1,3-benzodioxol-5-yl)-4-phenyloxane-4-carboxamide
CID 27456004
(5Z)-3-(1,3-benzodioxol-5-yl)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1387533
(5E)-3-(1,3-benzodioxol-5-yl)-5-(2-methyl-3-phenylprop-2-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6760066
N-(1,3-benzodioxol-5-ylcarbamoyl)benzamide
CID 35142870
1-N-(1,3-benzodioxol-5-yl)-1-N'-(2-chlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982481
N-(1,3-benzodioxol-5-yl)-3-methyl-1-propanoylpyrrolidine-3-carboxamide
CID 46948593

Frequently Asked Questions

What is the IUPAC name of N,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-(1-phenylprop-1-en-2-yl)azetidine-2-carboxamide?
The IUPAC name of N,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-(1-phenylprop-1-en-2-yl)azetidine-2-carboxamide (CID 3710994) is N,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-(1-phenylprop-1-en-2-yl)azetidine-2-carboxamide.
What is the SMILES notation for N,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-(1-phenylprop-1-en-2-yl)azetidine-2-carboxamide?
The canonical SMILES for N,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-(1-phenylprop-1-en-2-yl)azetidine-2-carboxamide is CC(=Cc1ccccc1)C1(C(=O)Nc2ccc3c(c2)OCO3)CC(=O)N1c1ccc2c(c1)OCO2.
What is the InChIKey of N,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-(1-phenylprop-1-en-2-yl)azetidine-2-carboxamide?
The InChIKey is CETCQKKLTFUQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6/c1-17(11-18-5-3-2-4-6-18)27(26(31)28-19-7-9-21-23(12-19)34-15-32-21)14-25(30)29(27)20-8-10-22-24(13-20)35-16-33-22/h2-13H,14-16H2,1H3,(H,28,31).
What are the key properties of N,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-(1-phenylprop-1-en-2-yl)azetidine-2-carboxamide?
N,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-(1-phenylprop-1-en-2-yl)azetidine-2-carboxamide has a molecular weight of 470.48 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-bis(1,3-benzodioxol-5-yl)-4-oxo-2-(1-phenylprop-1-en-2-yl)azetidine-2-carboxamide is sourced from PubChem (CID 3710994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).