1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea

C19H23N3O3 — CID 94172078

About 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea (PubChem CID 94172078) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea.

Molecular Properties

• Compound Name: 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea
• PubChem CID: 94172078
• Molecular Formula: C19H23N3O3
• Molecular Weight: 341.41 g/mol
• Exact Mass: 341.17
• IUPAC Name: 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea
• SMILES: CCN(C[C@H]1COc2ccccc2O1)C(=O)N[C@@H](C)c1ccccn1
• InChI: InChI=1S/C19H23N3O3/c1-3-22(19(23)21-14(2)16-8-6-7-11-20-16)12-15-13-24-17-9-4-5-10-18(17)25-15/h4-11,14-15H,3,12-13H2,1-2H3,(H,21,23)/t14-,15-/m0/s1
• InChIKey: UMVSFFSEPPZNJF-GJZGRUSLSA-N
• XLogP: 3.01
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.41
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea?

The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea (CID 94172078) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea.

What is the SMILES notation for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea?

The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea is CCN(C[C@H]1COc2ccccc2O1)C(=O)N[C@@H](C)c1ccccn1.

What is the InChIKey of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea?

The InChIKey is UMVSFFSEPPZNJF-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-3-22(19(23)21-14(2)16-8-6-7-11-20-16)12-15-13-24-17-9-4-5-10-18(17)25-15/h4-11,14-15H,3,12-13H2,1-2H3,(H,21,23)/t14-,15-/m0/s1.

What are the key properties of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea?

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea has a molecular weight of 341.41 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(1S)-1-pyridin-2-ylethyl]urea is sourced from PubChem (CID 94172078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).