1-(1,4-dioxan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)urea

C24H27N3O4 — CID 3214356

About 1-(1,4-dioxan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)urea

1-(1,4-dioxan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)urea (PubChem CID 3214356) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-(1,4-dioxan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)urea
• PubChem CID: 3214356
• Molecular Formula: C24H27N3O4
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.20
• IUPAC Name: 1-(1,4-dioxan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)urea
• SMILES: Cc1cccc(NC(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)CC2COCCO2)c1
• InChI: InChI=1S/C24H27N3O4/c1-16-4-3-5-20(11-16)25-24(29)27(14-21-15-30-8-9-31-21)13-19-12-18-10-17(2)6-7-22(18)26-23(19)28/h3-7,10-12,21H,8-9,13-15H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: DANXFEOJFSHPIH-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)urea?

The IUPAC name of 1-(1,4-dioxan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)urea (CID 3214356) is 1-(1,4-dioxan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)urea.

What is the SMILES notation for 1-(1,4-dioxan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)urea?

The canonical SMILES for 1-(1,4-dioxan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N(Cc2cc3cc(C)ccc3[nH]c2=O)CC2COCCO2)c1.

What is the InChIKey of 1-(1,4-dioxan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)urea?

The InChIKey is DANXFEOJFSHPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-16-4-3-5-20(11-16)25-24(29)27(14-21-15-30-8-9-31-21)13-19-12-18-10-17(2)6-7-22(18)26-23(19)28/h3-7,10-12,21H,8-9,13-15H2,1-2H3,(H,25,29)(H,26,28).

What are the key properties of 1-(1,4-dioxan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)urea?

1-(1,4-dioxan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)urea has a molecular weight of 421.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,4-dioxan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 3214356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).