1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide

C23H24N2O4 — CID 170913318

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide
SMILESCC(C)(C)NC(=O)C1C(c2ccccc2)=CC(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N2O4/c1-23(2,3)24-22(27)21-17(16-7-5-4-6-8-16)12-20(26)25(21)13-15-9-10-18-19(11-15)29-14-28-18/h4-12,21H,13-14H2,1-3H3,(H,24,27)
InChIKeyPUGVTDPYTFSPBK-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.12
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide (PubChem CID 170913318) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide
PubChem CID170913318
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide
SMILESCC(C)(C)NC(=O)C1C(c2ccccc2)=CC(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N2O4/c1-23(2,3)24-22(27)21-17(16-7-5-4-6-8-16)12-20(26)25(21)13-15-9-10-18-19(11-15)29-14-28-18/h4-12,21H,13-14H2,1-3H3,(H,24,27)
InChIKeyPUGVTDPYTFSPBK-UHFFFAOYSA-N
XLogP3.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide
CID 122391556
1-benzyl-N-tert-butyl-5-oxo-3-(4-phenylphenyl)-2H-pyrrole-2-carboxamide
CID 11774592
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955505
(2R)-1-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
CID 94073360
2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 7212039
2-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide
CID 6622745
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 2697732
(5S)-1-(1,3-benzodioxol-5-ylmethyl)-3,5-dibenzylimidazolidine-2,4-dione
CID 142653839
1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide
CID 91955484
3-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylethyl)propanamide
CID 56522758
2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide
CID 113197703
1-(1,3-benzodioxol-5-ylmethyl)-3-tert-butyl-1-(furan-2-ylmethyl)urea
CID 42724338

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide (CID 170913318) is 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide is CC(C)(C)NC(=O)C1C(c2ccccc2)=CC(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide?
The InChIKey is PUGVTDPYTFSPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-23(2,3)24-22(27)21-17(16-7-5-4-6-8-16)12-20(26)25(21)13-15-9-10-18-19(11-15)29-14-28-18/h4-12,21H,13-14H2,1-3H3,(H,24,27).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxo-3-phenyl-2H-pyrrole-2-carboxamide is sourced from PubChem (CID 170913318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).