N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide

C23H22N2O4 — CID 53124283

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide
SMILESCc1ccc(Cn2cccc2C(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C23H22N2O4/c1-15-5-6-18(10-16(15)2)13-25-9-3-4-19(25)22(26)23(27)24-12-17-7-8-20-21(11-17)29-14-28-20/h3-11H,12-14H2,1-2H3,(H,24,27)
InChIKeyUGURCFSAOPSTEP-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.38
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide (PubChem CID 53124283) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide
PubChem CID53124283
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide
SMILESCc1ccc(Cn2cccc2C(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C23H22N2O4/c1-15-5-6-18(10-16(15)2)13-25-9-3-4-19(25)22(26)23(27)24-12-17-7-8-20-21(11-17)29-14-28-20/h3-11H,12-14H2,1-2H3,(H,24,27)
InChIKeyUGURCFSAOPSTEP-UHFFFAOYSA-N
XLogP3.38
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide
CID 24711856
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-formylpyrrol-1-yl)acetamide
CID 71821970
N-(5-chloro-2-pyridinyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide
CID 53124248
N-(1,3-benzodioxol-5-ylmethyl)-N'-(5-chloro-2-methylphenyl)oxamide
CID 7585438
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-3-pyridinyl)pyrrole-2-carboxamide
CID 53054931
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea
CID 108903510
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881604
N-(1,3-benzodioxol-5-ylmethyl)-2,8-dimethylimidazo[1,2-a]pyridine-3-carboxamide
CID 70689272
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide (CID 53124283) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide is Cc1ccc(Cn2cccc2C(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide?
The InChIKey is UGURCFSAOPSTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-15-5-6-18(10-16(15)2)13-25-9-3-4-19(25)22(26)23(27)24-12-17-7-8-20-21(11-17)29-14-28-20/h3-11H,12-14H2,1-2H3,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide has a molecular weight of 390.44 g/mol, XLogP of 3.38, 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-[1-[(3,4-dimethylphenyl)methyl]pyrrol-2-yl]-2-oxoacetamide is sourced from PubChem (CID 53124283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).