N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide

C21H18N2O4 — CID 3240873

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide
SMILESO=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O4/c24-20(22-12-15-8-9-18-19(11-15)27-14-26-18)13-23-10-4-7-17(23)21(25)16-5-2-1-3-6-16/h1-11H,12-14H2,(H,22,24)
InChIKeyZMDXQKBGBMJMBD-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.76
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide (PubChem CID 3240873) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide
PubChem CID3240873
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide
SMILESO=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O4/c24-20(22-12-15-8-9-18-19(11-15)27-14-26-18)13-23-10-4-7-17(23)21(25)16-5-2-1-3-6-16/h1-11H,12-14H2,(H,22,24)
InChIKeyZMDXQKBGBMJMBD-UHFFFAOYSA-N
XLogP2.76
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide (CID 3240873) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide is O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide?
The InChIKey is ZMDXQKBGBMJMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-20(22-12-15-8-9-18-19(11-15)27-14-26-18)13-23-10-4-7-17(23)21(25)16-5-2-1-3-6-16/h1-11H,12-14H2,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide has a molecular weight of 362.39 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzoylpyrrol-1-yl)acetamide is sourced from PubChem (CID 3240873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).