1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2-bromophenyl)urea

C25H29BrN6O — CID 22985755

IUPAC1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2-bromophenyl)urea
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1ccccc1Br
InChIInChI=1S/C25H29BrN6O/c1-2-3-14-21-31-22-23(17-10-4-6-12-19(17)29-24(22)27)32(21)16-9-8-15-28-25(33)30-20-13-7-5-11-18(20)26/h4-7,10-13H,2-3,8-9,14-16H2,1H3,(H2,27,29)(H2,28,30,33)
InChIKeyDPPPLBMKDBRSRV-UHFFFAOYSA-N
MW509.45 g/mol
LogP5.87
Rot. Bonds9

About 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2-bromophenyl)urea

1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2-bromophenyl)urea (PubChem CID 22985755) has the molecular formula C25H29BrN6O and a molecular weight of 509.45 g/mol. Its IUPAC name is 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2-bromophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2-bromophenyl)urea
PubChem CID22985755
Molecular FormulaC25H29BrN6O
Molecular Weight509.45 g/mol
Exact Mass508.16
IUPAC Name1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2-bromophenyl)urea
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1ccccc1Br
InChIInChI=1S/C25H29BrN6O/c1-2-3-14-21-31-22-23(17-10-4-6-12-19(17)29-24(22)27)32(21)16-9-8-15-28-25(33)30-20-13-7-5-11-18(20)26/h4-7,10-13H,2-3,8-9,14-16H2,1H3,(H2,27,29)(H2,28,30,33)
InChIKeyDPPPLBMKDBRSRV-UHFFFAOYSA-N
XLogP5.87
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 55.87
H-Bond Donors ≤ 53
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-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2-bromophenyl)urea?
The IUPAC name of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2-bromophenyl)urea (CID 22985755) is 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2-bromophenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2-bromophenyl)urea?
The canonical SMILES for 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2-bromophenyl)urea is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)Nc1ccccc1Br.
What is the InChIKey of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2-bromophenyl)urea?
The InChIKey is DPPPLBMKDBRSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN6O/c1-2-3-14-21-31-22-23(17-10-4-6-12-19(17)29-24(22)27)32(21)16-9-8-15-28-25(33)30-20-13-7-5-11-18(20)26/h4-7,10-13H,2-3,8-9,14-16H2,1H3,(H2,27,29)(H2,28,30,33).
What are the key properties of 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2-bromophenyl)urea?
1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2-bromophenyl)urea has a molecular weight of 509.45 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-3-(2-bromophenyl)urea is sourced from PubChem (CID 22985755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).