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

C21H21N3O3 — CID 52723763

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide
SMILESCc1ccnc(NC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)c1
InChIInChI=1S/C21H21N3O3/c1-13-6-7-22-20(10-13)23-21(25)17-11-14(2)24(15(17)3)16-4-5-18-19(12-16)27-9-8-26-18/h4-7,10-12H,8-9H2,1-3H3,(H,22,23,25)
InChIKeySFJFBVYCUVSZSY-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.82
Rot. Bonds3

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide (PubChem CID 52723763) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide
PubChem CID52723763
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide
SMILESCc1ccnc(NC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)c1
InChIInChI=1S/C21H21N3O3/c1-13-6-7-22-20(10-13)23-21(25)17-11-14(2)24(15(17)3)16-4-5-18-19(12-16)27-9-8-26-18/h4-7,10-12H,8-9H2,1-3H3,(H,22,23,25)
InChIKeySFJFBVYCUVSZSY-UHFFFAOYSA-N
XLogP3.82
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.82
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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 52714198
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-quinolin-6-ylpyrrole-3-carboxamide
CID 60555223
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-propylpyrrole-3-carboxamide
CID 35561848
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-[3-(dimethylcarbamoyl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 35751971
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)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide
CID 55963359
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 37484710
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-phenylmethoxypyrrole-3-carboxamide
CID 55567277
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide
CID 166380897
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methyl-2-pyridinyl)acetamide
CID 18106874

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide (CID 52723763) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide is Cc1ccnc(NC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide?
The InChIKey is SFJFBVYCUVSZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-6-7-22-20(10-13)23-21(25)17-11-14(2)24(15(17)3)16-4-5-18-19(12-16)27-9-8-26-18/h4-7,10-12H,8-9H2,1-3H3,(H,22,23,25).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 3.82, 3 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-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide is sourced from PubChem (CID 52723763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).