1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-(4-phenoxyphenyl)urea

C27H26N6O2 — CID 22985743

IUPAC1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-(4-phenoxyphenyl)urea
SMILESNc1nc2ccccc2c2c1ncn2CCCCNC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H26N6O2/c28-26-24-25(22-10-4-5-11-23(22)32-26)33(18-30-24)17-7-6-16-29-27(34)31-19-12-14-21(15-13-19)35-20-8-2-1-3-9-20/h1-5,8-15,18H,6-7,16-17H2,(H2,28,32)(H2,29,31,34)
InChIKeyKFWWAELBYBLOJH-UHFFFAOYSA-N
MW466.55 g/mol
LogP5.56
Rot. Bonds8

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

1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-(4-phenoxyphenyl)urea (PubChem CID 22985743) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-(4-phenoxyphenyl)urea
PubChem CID22985743
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-(4-phenoxyphenyl)urea
SMILESNc1nc2ccccc2c2c1ncn2CCCCNC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H26N6O2/c28-26-24-25(22-10-4-5-11-23(22)32-26)33(18-30-24)17-7-6-16-29-27(34)31-19-12-14-21(15-13-19)35-20-8-2-1-3-9-20/h1-5,8-15,18H,6-7,16-17H2,(H2,28,32)(H2,29,31,34)
InChIKeyKFWWAELBYBLOJH-UHFFFAOYSA-N
XLogP5.56
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.55
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-(4-phenoxyphenyl)urea (CID 22985743) is 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-(4-phenoxyphenyl)urea is Nc1nc2ccccc2c2c1ncn2CCCCNC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-(4-phenoxyphenyl)urea?
The InChIKey is KFWWAELBYBLOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c28-26-24-25(22-10-4-5-11-23(22)32-26)33(18-30-24)17-7-6-16-29-27(34)31-19-12-14-21(15-13-19)35-20-8-2-1-3-9-20/h1-5,8-15,18H,6-7,16-17H2,(H2,28,32)(H2,29,31,34).
What are the key properties of 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-(4-phenoxyphenyl)urea?
1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 466.55 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 22985743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).