1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[hydroxy-(2-thiophen-2-ylethylamino)methyl]amino]-3-pyrrolidin-1-ylpropan-1-ol

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[hydroxy-(2-thiophen-2-ylethylamino)methyl]amino]-3-pyrrolidin-1-ylpropan-1-ol

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[hydroxy-(2-thiophen-2-ylethylamino)methyl]amino]-3-pyrrolidin-1-ylpropan-1-ol (PubChem CID 91079388) has the molecular formula C22H31N3O4S and a molecular weight of 433.57 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[hydroxy-(2-thiophen-2-ylethylamino)methyl]amino]-3-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

Compound Name	1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[hydroxy-(2-thiophen-2-ylethylamino)methyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
PubChem CID	91079388
Molecular Formula	C22H31N3O4S
Molecular Weight	433.57 g/mol
Exact Mass	433.20
IUPAC Name	1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[hydroxy-(2-thiophen-2-ylethylamino)methyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
SMILES	OC(NCCc1cccs1)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2
InChI	InChI=1S/C22H31N3O4S/c26-21(16-5-6-19-20(14-16)29-12-11-28-19)18(15-25-9-1-2-10-25)24-22(27)23-8-7-17-4-3-13-30-17/h3-6,13-14,18,21-24,26-27H,1-2,7-12,15H2
InChIKey	DZHQNMOHICIHQC-UHFFFAOYSA-N
XLogP	1.71
TPSA	86.22 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.57
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[hydroxy-(2-thiophen-2-ylethylamino)methyl]amino]-3-pyrrolidin-1-ylpropan-1-ol?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[hydroxy-(2-thiophen-2-ylethylamino)methyl]amino]-3-pyrrolidin-1-ylpropan-1-ol (CID 91079388) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[hydroxy-(2-thiophen-2-ylethylamino)methyl]amino]-3-pyrrolidin-1-ylpropan-1-ol.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[hydroxy-(2-thiophen-2-ylethylamino)methyl]amino]-3-pyrrolidin-1-ylpropan-1-ol?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[hydroxy-(2-thiophen-2-ylethylamino)methyl]amino]-3-pyrrolidin-1-ylpropan-1-ol is OC(NCCc1cccs1)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[hydroxy-(2-thiophen-2-ylethylamino)methyl]amino]-3-pyrrolidin-1-ylpropan-1-ol?

The InChIKey is DZHQNMOHICIHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S/c26-21(16-5-6-19-20(14-16)29-12-11-28-19)18(15-25-9-1-2-10-25)24-22(27)23-8-7-17-4-3-13-30-17/h3-6,13-14,18,21-24,26-27H,1-2,7-12,15H2.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[hydroxy-(2-thiophen-2-ylethylamino)methyl]amino]-3-pyrrolidin-1-ylpropan-1-ol?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[hydroxy-(2-thiophen-2-ylethylamino)methyl]amino]-3-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 433.57 g/mol, XLogP of 1.71, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[hydroxy-(2-thiophen-2-ylethylamino)methyl]amino]-3-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 91079388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).