5-amino-N-[1-(1H-pyrrol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide

C16H19N3O3 — CID 70548324

IUPAC5-amino-N-[1-(1H-pyrrol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCCC(NC(=O)c1ccc(N)c2c1OCCO2)c1ccc[nH]1
InChIInChI=1S/C16H19N3O3/c1-2-12(13-4-3-7-18-13)19-16(20)10-5-6-11(17)15-14(10)21-8-9-22-15/h3-7,12,18H,2,8-9,17H2,1H3,(H,19,20)
InChIKeyURDGCWYBGSCRRB-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.25
Rot. Bonds4

About 5-amino-N-[1-(1H-pyrrol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide

5-amino-N-[1-(1H-pyrrol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 70548324) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 5-amino-N-[1-(1H-pyrrol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

Compound Name5-amino-N-[1-(1H-pyrrol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
PubChem CID70548324
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name5-amino-N-[1-(1H-pyrrol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCCC(NC(=O)c1ccc(N)c2c1OCCO2)c1ccc[nH]1
InChIInChI=1S/C16H19N3O3/c1-2-12(13-4-3-7-18-13)19-16(20)10-5-6-11(17)15-14(10)21-8-9-22-15/h3-7,12,18H,2,8-9,17H2,1H3,(H,19,20)
InChIKeyURDGCWYBGSCRRB-UHFFFAOYSA-N
XLogP2.25
TPSA89.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-(1H-pyrrol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The IUPAC name of 5-amino-N-[1-(1H-pyrrol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 70548324) is 5-amino-N-[1-(1H-pyrrol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide.
What is the SMILES notation for 5-amino-N-[1-(1H-pyrrol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The canonical SMILES for 5-amino-N-[1-(1H-pyrrol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide is CCC(NC(=O)c1ccc(N)c2c1OCCO2)c1ccc[nH]1.
What is the InChIKey of 5-amino-N-[1-(1H-pyrrol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The InChIKey is URDGCWYBGSCRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-2-12(13-4-3-7-18-13)19-16(20)10-5-6-11(17)15-14(10)21-8-9-22-15/h3-7,12,18H,2,8-9,17H2,1H3,(H,19,20).
What are the key properties of 5-amino-N-[1-(1H-pyrrol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
5-amino-N-[1-(1H-pyrrol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-(1H-pyrrol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 70548324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).