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

C21H26N2O3 — CID 41439579

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

1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea (PubChem CID 41439579) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea
• PubChem CID: 41439579
• Molecular Formula: C21H26N2O3
• Molecular Weight: 354.45 g/mol
• Exact Mass: 354.19
• IUPAC Name: 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea
• SMILES: CC(C)[C@@H](NC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)c1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-14(2)20(16-7-5-4-6-8-16)23-21(24)22-15(3)17-9-10-18-19(13-17)26-12-11-25-18/h4-10,13-15,20H,11-12H2,1-3H3,(H2,22,23,24)/t15-,20+/m0/s1
• InChIKey: IOCVLPBLAUYBPJ-MGPUTAFESA-N
• XLogP: 4.22
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.45
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea (CID 41439579) is 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea.

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

The canonical SMILES for 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea is CC(C)[C@@H](NC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2)c1ccccc1.

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

The InChIKey is IOCVLPBLAUYBPJ-MGPUTAFESA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14(2)20(16-7-5-4-6-8-16)23-21(24)22-15(3)17-9-10-18-19(13-17)26-12-11-25-18/h4-10,13-15,20H,11-12H2,1-3H3,(H2,22,23,24)/t15-,20+/m0/s1.

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

1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea has a molecular weight of 354.45 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea is sourced from PubChem (CID 41439579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).