benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid

C26H30N4O3 — CID 135185216

IUPACbenzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid
SMILESCCCCc1nc2cnc3ccccc3c2n1OCCCCN(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H30N4O3/c1-2-3-15-24-28-23-18-27-22-14-8-7-13-21(22)25(23)30(24)33-17-10-9-16-29(26(31)32)19-20-11-5-4-6-12-20/h4-8,11-14,18H,2-3,9-10,15-17,19H2,1H3,(H,31,32)
InChIKeyVBUBKAUXRJCQBX-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.32
Rot. Bonds11

About benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid

benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid (PubChem CID 135185216) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid
PubChem CID135185216
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Namebenzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid
SMILESCCCCc1nc2cnc3ccccc3c2n1OCCCCN(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H30N4O3/c1-2-3-15-24-28-23-18-27-22-14-8-7-13-21(22)25(23)30(24)33-17-10-9-16-29(26(31)32)19-20-11-5-4-6-12-20/h4-8,11-14,18H,2-3,9-10,15-17,19H2,1H3,(H,31,32)
InChIKeyVBUBKAUXRJCQBX-UHFFFAOYSA-N
XLogP5.32
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
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 benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid?
The IUPAC name of benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid (CID 135185216) is benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid.
What is the SMILES notation for benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid?
The canonical SMILES for benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid is CCCCc1nc2cnc3ccccc3c2n1OCCCCN(Cc1ccccc1)C(=O)O.
What is the InChIKey of benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid?
The InChIKey is VBUBKAUXRJCQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-2-3-15-24-28-23-18-27-22-14-8-7-13-21(22)25(23)30(24)33-17-10-9-16-29(26(31)32)19-20-11-5-4-6-12-20/h4-8,11-14,18H,2-3,9-10,15-17,19H2,1H3,(H,31,32).
What are the key properties of benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid?
benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid has a molecular weight of 446.55 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-(2-butylimidazo[4,5-c]quinolin-1-yl)oxybutyl]carbamic acid is sourced from PubChem (CID 135185216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).