N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide

C22H22N2O4 — CID 60599272

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1ccc(-n2c(C)cc(C(=O)Nc3ccc4c(c3)OCCO4)c2C)cc1
InChIInChI=1S/C22H22N2O4/c1-14-12-19(15(2)24(14)17-5-7-18(26-3)8-6-17)22(25)23-16-4-9-20-21(13-16)28-11-10-27-20/h4-9,12-13H,10-11H2,1-3H3,(H,23,25)
InChIKeyZUIXECMLAXGRFB-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.13
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 60599272) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID60599272
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1ccc(-n2c(C)cc(C(=O)Nc3ccc4c(c3)OCCO4)c2C)cc1
InChIInChI=1S/C22H22N2O4/c1-14-12-19(15(2)24(14)17-5-7-18(26-3)8-6-17)22(25)23-16-4-9-20-21(13-16)28-11-10-27-20/h4-9,12-13H,10-11H2,1-3H3,(H,23,25)
InChIKeyZUIXECMLAXGRFB-UHFFFAOYSA-N
XLogP4.13
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxyphenyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 34319459
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-quinolin-6-ylpyrrole-3-carboxamide
CID 60555223
N-[4-(diethylcarbamoyl)phenyl]-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 24560612
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(dimethylcarbamoyl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 35751971
N-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 55992219
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55573458
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 60613536
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide
CID 52723763
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-3-methylbenzamide
CID 2996052
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-propylpyrrole-3-carboxamide
CID 35561848
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 52714198
4-[[[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541842

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 60599272) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide is COc1ccc(-n2c(C)cc(C(=O)Nc3ccc4c(c3)OCCO4)c2C)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is ZUIXECMLAXGRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-12-19(15(2)24(14)17-5-7-18(26-3)8-6-17)22(25)23-16-4-9-20-21(13-16)28-11-10-27-20/h4-9,12-13H,10-11H2,1-3H3,(H,23,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 60599272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).