1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]-3-cyclohexa-1,3-dien-1-ylurea

C23H28N6O — CID 163869018

About 1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]-3-cyclohexa-1,3-dien-1-ylurea

1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]-3-cyclohexa-1,3-dien-1-ylurea (PubChem CID 163869018) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]-3-cyclohexa-1,3-dien-1-ylurea.

Molecular Properties

• Compound Name: 1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]-3-cyclohexa-1,3-dien-1-ylurea
• PubChem CID: 163869018
• Molecular Formula: C23H28N6O
• Molecular Weight: 404.52 g/mol
• Exact Mass: 404.23
• IUPAC Name: 1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]-3-cyclohexa-1,3-dien-1-ylurea
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCNC(=O)NC1=CC=CCC1
• InChI: InChI=1S/C23H28N6O/c1-2-3-13-19-28-20-21(17-11-7-8-12-18(17)27-22(20)24)29(19)15-14-25-23(30)26-16-9-5-4-6-10-16/h4-5,7-9,11-12H,2-3,6,10,13-15H2,1H3,(H2,24,27)(H2,25,26,30)
• InChIKey: PJDXQKCMRBCEPQ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 97.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.52
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]-3-cyclohexa-1,3-dien-1-ylurea?

The IUPAC name of 1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]-3-cyclohexa-1,3-dien-1-ylurea (CID 163869018) is 1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]-3-cyclohexa-1,3-dien-1-ylurea.

What is the SMILES notation for 1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]-3-cyclohexa-1,3-dien-1-ylurea?

The canonical SMILES for 1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]-3-cyclohexa-1,3-dien-1-ylurea is CCCCc1nc2c(N)nc3ccccc3c2n1CCNC(=O)NC1=CC=CCC1.

What is the InChIKey of 1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]-3-cyclohexa-1,3-dien-1-ylurea?

The InChIKey is PJDXQKCMRBCEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-2-3-13-19-28-20-21(17-11-7-8-12-18(17)27-22(20)24)29(19)15-14-25-23(30)26-16-9-5-4-6-10-16/h4-5,7-9,11-12H,2-3,6,10,13-15H2,1H3,(H2,24,27)(H2,25,26,30).

What are the key properties of 1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]-3-cyclohexa-1,3-dien-1-ylurea?

1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]-3-cyclohexa-1,3-dien-1-ylurea has a molecular weight of 404.52 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)ethyl]-3-cyclohexa-1,3-dien-1-ylurea is sourced from PubChem (CID 163869018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).