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

C18H21N3O3 — CID 94115886

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

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(6-methyl-3-pyridinyl)methyl]urea (PubChem CID 94115886) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(6-methyl-3-pyridinyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(6-methyl-3-pyridinyl)methyl]urea
• PubChem CID: 94115886
• Molecular Formula: C18H21N3O3
• Molecular Weight: 327.38 g/mol
• Exact Mass: 327.16
• IUPAC Name: 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(6-methyl-3-pyridinyl)methyl]urea
• SMILES: Cc1ccc(CNC(=O)N(C)C[C@H]2COc3ccccc3O2)cn1
• InChI: InChI=1S/C18H21N3O3/c1-13-7-8-14(9-19-13)10-20-18(22)21(2)11-15-12-23-16-5-3-4-6-17(16)24-15/h3-9,15H,10-12H2,1-2H3,(H,20,22)/t15-/m0/s1
• InChIKey: QSMPLEGQTOWOEZ-HNNXBMFYSA-N
• XLogP: 2.37
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.38
LogP ≤ 5	2.37
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-methyl-3-[(6-methyl-3-pyridinyl)methyl]urea?

The IUPAC name of 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(6-methyl-3-pyridinyl)methyl]urea (CID 94115886) is 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(6-methyl-3-pyridinyl)methyl]urea.

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

The canonical SMILES for 1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(6-methyl-3-pyridinyl)methyl]urea is Cc1ccc(CNC(=O)N(C)C[C@H]2COc3ccccc3O2)cn1.

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

The InChIKey is QSMPLEGQTOWOEZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-7-8-14(9-19-13)10-20-18(22)21(2)11-15-12-23-16-5-3-4-6-17(16)24-15/h3-9,15H,10-12H2,1-2H3,(H,20,22)/t15-/m0/s1.

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

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-methyl-3-[(6-methyl-3-pyridinyl)methyl]urea has a molecular weight of 327.38 g/mol, XLogP of 2.37, 4 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-methyl-3-[(6-methyl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 94115886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).