1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea

C19H23N3O3 — CID 95134133

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea (PubChem CID 95134133) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea
• PubChem CID: 95134133
• Molecular Formula: C19H23N3O3
• Molecular Weight: 341.41 g/mol
• Exact Mass: 341.17
• IUPAC Name: 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea
• SMILES: CCN(C[C@@H]1COc2ccccc2O1)C(=O)NCc1ccc(C)nc1
• InChI: InChI=1S/C19H23N3O3/c1-3-22(19(23)21-11-15-9-8-14(2)20-10-15)12-16-13-24-17-6-4-5-7-18(17)25-16/h4-10,16H,3,11-13H2,1-2H3,(H,21,23)/t16-/m1/s1
• InChIKey: PAUUNFIXOMPFAK-MRXNPFEDSA-N
• XLogP: 2.76
• 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	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea?

The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea (CID 95134133) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea.

What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea?

The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea is CCN(C[C@@H]1COc2ccccc2O1)C(=O)NCc1ccc(C)nc1.

What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea?

The InChIKey is PAUUNFIXOMPFAK-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-3-22(19(23)21-11-15-9-8-14(2)20-10-15)12-16-13-24-17-6-4-5-7-18(17)25-16/h4-10,16H,3,11-13H2,1-2H3,(H,21,23)/t16-/m1/s1.

What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea?

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea has a molecular weight of 341.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-ethyl-3-[(6-methyl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 95134133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).