1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide

C25H29N3O3 — CID 166380897

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cccc(N(C)CCNC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)c1
InChIInChI=1S/C25H29N3O3/c1-17-6-5-7-20(14-17)27(4)11-10-26-25(29)22-15-18(2)28(19(22)3)21-8-9-23-24(16-21)31-13-12-30-23/h5-9,14-16H,10-13H2,1-4H3,(H,26,29)
InChIKeyXTOUZQUQDGRBDY-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.04
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 166380897) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID166380897
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cccc(N(C)CCNC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)c1
InChIInChI=1S/C25H29N3O3/c1-17-6-5-7-20(14-17)27(4)11-10-26-25(29)22-15-18(2)28(19(22)3)21-8-9-23-24(16-21)31-13-12-30-23/h5-9,14-16H,10-13H2,1-4H3,(H,26,29)
InChIKeyXTOUZQUQDGRBDY-UHFFFAOYSA-N
XLogP4.04
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.04
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-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)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,5-dimethylpyrrole-3-carboxamide
CID 78849538
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-(thiophen-3-ylmethyl)pyrrole-3-carboxamide
CID 55689207
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)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide
CID 52723763
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 42949159
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 37484710
2,5-dimethyl-N-[2-(methylamino)ethyl]-1-(3-methylphenyl)pyrrole-3-carboxamide;hydrochloride
CID 119502830
N-(1-benzylpiperidin-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 35558175
N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 75394998

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide (CID 166380897) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide is Cc1cccc(N(C)CCNC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is XTOUZQUQDGRBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17-6-5-7-20(14-17)27(4)11-10-26-25(29)22-15-18(2)28(19(22)3)21-8-9-23-24(16-21)31-13-12-30-23/h5-9,14-16H,10-13H2,1-4H3,(H,26,29).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 4.04, 6 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)-N-[2-(N,3-dimethylanilino)ethyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 166380897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).