3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea

C23H25ClN4O4 — CID 1437403

About 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea

3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (PubChem CID 1437403) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
• PubChem CID: 1437403
• Molecular Formula: C23H25ClN4O4
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.16
• IUPAC Name: 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
• SMILES: CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C23H25ClN4O4/c1-27(2)6-7-28(23(30)25-18-5-3-4-17(24)12-18)14-16-10-15-11-20-21(32-9-8-31-20)13-19(15)26-22(16)29/h3-5,10-13H,6-9,14H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: ZXHLNDHZWLXYQE-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?

The IUPAC name of 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (CID 1437403) is 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea.

What is the SMILES notation for 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?

The canonical SMILES for 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea is CN(C)CCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1cccc(Cl)c1.

What is the InChIKey of 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?

The InChIKey is ZXHLNDHZWLXYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-27(2)6-7-28(23(30)25-18-5-3-4-17(24)12-18)14-16-10-15-11-20-21(32-9-8-31-20)13-19(15)26-22(16)29/h3-5,10-13H,6-9,14H2,1-2H3,(H,25,30)(H,26,29).

What are the key properties of 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea?

3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea has a molecular weight of 456.93 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea is sourced from PubChem (CID 1437403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).