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

C23H32N4O4 — CID 1437400

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

3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (PubChem CID 1437400) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-cyclohexyl-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-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea
• PubChem CID: 1437400
• Molecular Formula: C23H32N4O4
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.24
• IUPAC Name: 3-cyclohexyl-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)NC1CCCCC1
• InChI: InChI=1S/C23H32N4O4/c1-26(2)8-9-27(23(29)24-18-6-4-3-5-7-18)15-17-12-16-13-20-21(31-11-10-30-20)14-19(16)25-22(17)28/h12-14,18H,3-11,15H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: GLMMRTMVSANWOB-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-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-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]urea (CID 1437400) is 3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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)NC1CCCCC1.

What is the InChIKey of 3-cyclohexyl-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 GLMMRTMVSANWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-26(2)8-9-27(23(29)24-18-6-4-3-5-7-18)15-17-12-16-13-20-21(31-11-10-30-20)14-19(16)25-22(17)28/h12-14,18H,3-11,15H2,1-2H3,(H,24,29)(H,25,28).

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

3-cyclohexyl-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 428.53 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-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 1437400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).