1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea

C21H23BrN2O3 — CID 60542876

About 1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea

1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea (PubChem CID 60542876) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea
• PubChem CID: 60542876
• Molecular Formula: C21H23BrN2O3
• Molecular Weight: 431.33 g/mol
• Exact Mass: 430.09
• IUPAC Name: 1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea
• SMILES: CN(Cc1ccc(Br)cc1)C(=O)NC(c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C21H23BrN2O3/c1-24(13-14-2-7-17(22)8-3-14)21(25)23-20(15-4-5-15)16-6-9-18-19(12-16)27-11-10-26-18/h2-3,6-9,12,15,20H,4-5,10-11,13H2,1H3,(H,23,25)
• InChIKey: JCQPGFSUOSBWGG-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.33
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea?

The IUPAC name of 1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea (CID 60542876) is 1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea.

What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea?

The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea is CN(Cc1ccc(Br)cc1)C(=O)NC(c1ccc2c(c1)OCCO2)C1CC1.

What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea?

The InChIKey is JCQPGFSUOSBWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-24(13-14-2-7-17(22)8-3-14)21(25)23-20(15-4-5-15)16-6-9-18-19(12-16)27-11-10-26-18/h2-3,6-9,12,15,20H,4-5,10-11,13H2,1H3,(H,23,25).

What are the key properties of 1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea?

1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea has a molecular weight of 431.33 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenyl)methyl]-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylurea is sourced from PubChem (CID 60542876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).