N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide

C19H18N2O4 — CID 46948137

IUPACN-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide
SMILESCC1(C(=O)Nc2ccc3c(c2)OCO3)CCN1C(=O)c1ccccc1
InChIInChI=1S/C19H18N2O4/c1-19(9-10-21(19)17(22)13-5-3-2-4-6-13)18(23)20-14-7-8-15-16(11-14)25-12-24-15/h2-8,11H,9-10,12H2,1H3,(H,20,23)
InChIKeyBKFIYILTFNEAQI-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.66
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide

N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide (PubChem CID 46948137) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide
PubChem CID46948137
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide
SMILESCC1(C(=O)Nc2ccc3c(c2)OCO3)CCN1C(=O)c1ccccc1
InChIInChI=1S/C19H18N2O4/c1-19(9-10-21(19)17(22)13-5-3-2-4-6-13)18(23)20-14-7-8-15-16(11-14)25-12-24-15/h2-8,11H,9-10,12H2,1H3,(H,20,23)
InChIKeyBKFIYILTFNEAQI-UHFFFAOYSA-N
XLogP2.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzoyl-2-methyl-N-pyridin-4-ylpyrrolidine-2-carboxamide
CID 154780029
N-(1,3-benzodioxol-5-yl)-4-phenyloxane-4-carboxamide
CID 27456004
N-(1,3-benzodioxol-5-ylcarbamoyl)benzamide
CID 35142870
3-(1,3-benzodioxol-5-ylamino)-1-phenylbut-2-en-1-one
CID 896427
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-(naphthalen-2-ylmethyl)azetidine-2-carboxamide
CID 46942536
3-[4-[(1-benzoyl-2-methylpyrrolidine-2-carbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120540910
1-N'-(1,3-benzodioxol-5-yl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974870
1-benzoyl-N-(4-cyclopentylsulfonylphenyl)-2-methylpyrrolidine-2-carboxamide
CID 167910630
1-N'-(1,3-benzodioxol-5-yl)-1-N-[(2-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975024
N-(1,3-benzodioxol-5-yl)-3-methyl-1-propanoylpyrrolidine-3-carboxamide
CID 46948593
2-methyl-N-phenyl-1-propanoylazetidine-2-carboxamide
CID 46948259
1-N-(1,3-benzodioxol-5-yl)-1-N'-(2-chlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982481

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide (CID 46948137) is N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide is CC1(C(=O)Nc2ccc3c(c2)OCO3)CCN1C(=O)c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide?
The InChIKey is BKFIYILTFNEAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-19(9-10-21(19)17(22)13-5-3-2-4-6-13)18(23)20-14-7-8-15-16(11-14)25-12-24-15/h2-8,11H,9-10,12H2,1H3,(H,20,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide has a molecular weight of 338.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-benzoyl-2-methylazetidine-2-carboxamide is sourced from PubChem (CID 46948137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).