1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide

C22H22N2O4 — CID 55567277

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide
SMILESCc1cc(C(=O)NOCc2ccccc2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22N2O4/c1-15-12-19(22(25)23-28-14-17-6-4-3-5-7-17)16(2)24(15)18-8-9-20-21(13-18)27-11-10-26-20/h3-9,12-13H,10-11,14H2,1-2H3,(H,23,25)
InChIKeyDTSQUKPUUCLVPF-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.73
Rot. Bonds5

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide (PubChem CID 55567277) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide
PubChem CID55567277
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide
SMILESCc1cc(C(=O)NOCc2ccccc2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22N2O4/c1-15-12-19(22(25)23-28-14-17-6-4-3-5-7-17)16(2)24(15)18-8-9-20-21(13-18)27-11-10-26-20/h3-9,12-13H,10-11,14H2,1-2H3,(H,23,25)
InChIKeyDTSQUKPUUCLVPF-UHFFFAOYSA-N
XLogP3.73
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-1-phenyl-N-phenylmethoxypyrrole-3-carboxamide
CID 32577143
N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 35558175
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-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55595431
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide
CID 55689207
2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)-N-phenylmethoxypyrrole-3-carboxamide
CID 32580386
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 37484710
(4,5-dimethyl-1,3-oxazol-2-yl)methyl 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxylate
CID 56800284
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)-N-[3-(dimethylcarbamoyl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 35751971
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide
CID 166380897
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 52714198

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide (CID 55567277) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide is Cc1cc(C(=O)NOCc2ccccc2)c(C)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide?
The InChIKey is DTSQUKPUUCLVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-15-12-19(22(25)23-28-14-17-6-4-3-5-7-17)16(2)24(15)18-8-9-20-21(13-18)27-11-10-26-20/h3-9,12-13H,10-11,14H2,1-2H3,(H,23,25).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 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)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide is sourced from PubChem (CID 55567277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).