1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methyl-1-phenylurea

C22H24N6O — CID 142653136

IUPAC1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methyl-1-phenylurea
SMILESCNC(=O)N(CCCCn1cnc2c(N)nc3ccccc3c21)c1ccccc1
InChIInChI=1S/C22H24N6O/c1-24-22(29)28(16-9-3-2-4-10-16)14-8-7-13-27-15-25-19-20(27)17-11-5-6-12-18(17)26-21(19)23/h2-6,9-12,15H,7-8,13-14H2,1H3,(H2,23,26)(H,24,29)
InChIKeyPPAIFZLCJURNCU-UHFFFAOYSA-N
MW388.48 g/mol
LogP3.79
Rot. Bonds6

About 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methyl-1-phenylurea

1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methyl-1-phenylurea (PubChem CID 142653136) has the molecular formula C22H24N6O and a molecular weight of 388.48 g/mol. Its IUPAC name is 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methyl-1-phenylurea.

Molecular Properties

Compound Name1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methyl-1-phenylurea
PubChem CID142653136
Molecular FormulaC22H24N6O
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methyl-1-phenylurea
SMILESCNC(=O)N(CCCCn1cnc2c(N)nc3ccccc3c21)c1ccccc1
InChIInChI=1S/C22H24N6O/c1-24-22(29)28(16-9-3-2-4-10-16)14-8-7-13-27-15-25-19-20(27)17-11-5-6-12-18(17)26-21(19)23/h2-6,9-12,15H,7-8,13-14H2,1H3,(H2,23,26)(H,24,29)
InChIKeyPPAIFZLCJURNCU-UHFFFAOYSA-N
XLogP3.79
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methyl-1-phenylurea?
The IUPAC name of 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methyl-1-phenylurea (CID 142653136) is 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methyl-1-phenylurea.
What is the SMILES notation for 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methyl-1-phenylurea?
The canonical SMILES for 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methyl-1-phenylurea is CNC(=O)N(CCCCn1cnc2c(N)nc3ccccc3c21)c1ccccc1.
What is the InChIKey of 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methyl-1-phenylurea?
The InChIKey is PPAIFZLCJURNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O/c1-24-22(29)28(16-9-3-2-4-10-16)14-8-7-13-27-15-25-19-20(27)17-11-5-6-12-18(17)26-21(19)23/h2-6,9-12,15H,7-8,13-14H2,1H3,(H2,23,26)(H,24,29).
What are the key properties of 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methyl-1-phenylurea?
1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methyl-1-phenylurea has a molecular weight of 388.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methyl-1-phenylurea is sourced from PubChem (CID 142653136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).