1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide

C24H22N4O3 — CID 60613536

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22N4O3/c1-15-13-20(16(2)28(15)19-7-8-21-22(14-19)31-12-11-30-21)24(29)27-18-5-3-17(4-6-18)23-25-9-10-26-23/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyFBYJFZFJOUPRFN-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.51
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 60613536) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID60613536
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22N4O3/c1-15-13-20(16(2)28(15)19-7-8-21-22(14-19)31-12-11-30-21)24(29)27-18-5-3-17(4-6-18)23-25-9-10-26-23/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)(H,27,29)
InChIKeyFBYJFZFJOUPRFN-UHFFFAOYSA-N
XLogP4.51
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-quinolin-6-ylpyrrole-3-carboxamide
CID 60555223
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)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide
CID 52723763
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 52714198
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 60599272
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(dimethylcarbamoyl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 35751971
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide
CID 55963359
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)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 37484710
2-[[4-(1H-imidazol-2-yl)phenyl]carbamoyl]benzoic acid
CID 90451425
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide
CID 55567277
1-(4-fluorophenyl)-2,5-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide
CID 39954277

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide (CID 60613536) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(-c3ncc[nH]3)cc2)c(C)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is FBYJFZFJOUPRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-15-13-20(16(2)28(15)19-7-8-21-22(14-19)31-12-11-30-21)24(29)27-18-5-3-17(4-6-18)23-25-9-10-26-23/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)(H,27,29).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 414.47 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 60613536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).