1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea

C20H20ClN3O4 — CID 7552305

About 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea

1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7552305) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
• PubChem CID: 7552305
• Molecular Formula: C20H20ClN3O4
• Molecular Weight: 401.85 g/mol
• Exact Mass: 401.11
• IUPAC Name: 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
• SMILES: Cc1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1Cl
• InChI: InChI=1S/C20H20ClN3O4/c1-12-2-3-13(8-16(12)21)22-20(26)23-14-9-19(25)24(11-14)15-4-5-17-18(10-15)28-7-6-27-17/h2-5,8,10,14H,6-7,9,11H2,1H3,(H2,22,23,26)/t14-/m0/s1
• InChIKey: LSJPVQFGOLDLOA-AWEZNQCLSA-N
• XLogP: 3.35
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.85
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?

The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea (CID 7552305) is 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea.

What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?

The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea is Cc1ccc(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?

The InChIKey is LSJPVQFGOLDLOA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-12-2-3-13(8-16(12)21)22-20(26)23-14-9-19(25)24(11-14)15-4-5-17-18(10-15)28-7-6-27-17/h2-5,8,10,14H,6-7,9,11H2,1H3,(H2,22,23,26)/t14-/m0/s1.

What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea?

1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 401.85 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7552305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).