4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)propyl]-1H-pyrrole-3-carboxamide

C17H21N3O3 — CID 120830131

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)propyl]-1H-pyrrole-3-carboxamide
SMILESCNC(C)CNC(=O)c1c[nH]cc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21N3O3/c1-11(18-2)8-20-17(21)14-10-19-9-13(14)12-3-4-15-16(7-12)23-6-5-22-15/h3-4,7,9-11,18-19H,5-6,8H2,1-2H3,(H,20,21)
InChIKeyDUCMRTQWMRIXHQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.79
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)propyl]-1H-pyrrole-3-carboxamide

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)propyl]-1H-pyrrole-3-carboxamide (PubChem CID 120830131) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)propyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)propyl]-1H-pyrrole-3-carboxamide
PubChem CID120830131
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)propyl]-1H-pyrrole-3-carboxamide
SMILESCNC(C)CNC(=O)c1c[nH]cc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H21N3O3/c1-11(18-2)8-20-17(21)14-10-19-9-13(14)12-3-4-15-16(7-12)23-6-5-22-15/h3-4,7,9-11,18-19H,5-6,8H2,1-2H3,(H,20,21)
InChIKeyDUCMRTQWMRIXHQ-UHFFFAOYSA-N
XLogP1.79
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)propyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)propyl]-1H-pyrrole-3-carboxamide (CID 120830131) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)propyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)propyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)propyl]-1H-pyrrole-3-carboxamide is CNC(C)CNC(=O)c1c[nH]cc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)propyl]-1H-pyrrole-3-carboxamide?
The InChIKey is DUCMRTQWMRIXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11(18-2)8-20-17(21)14-10-19-9-13(14)12-3-4-15-16(7-12)23-6-5-22-15/h3-4,7,9-11,18-19H,5-6,8H2,1-2H3,(H,20,21).
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)propyl]-1H-pyrrole-3-carboxamide?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)propyl]-1H-pyrrole-3-carboxamide has a molecular weight of 315.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(methylamino)propyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 120830131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).