butyl 2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]acetate

C27H32N4O2 — CID 164926488

IUPACbutyl 2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]acetate
SMILESCCCCOC(=O)Cc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1
InChIInChI=1S/C27H32N4O2/c1-3-5-11-23-30-25-26(21-9-7-8-10-22(21)29-27(25)28)31(23)18-20-14-12-19(13-15-20)17-24(32)33-16-6-4-2/h7-10,12-15H,3-6,11,16-18H2,1-2H3,(H2,28,29)
InChIKeyJFKAJCYFYZXTIP-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.44
Rot. Bonds10

About butyl 2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]acetate

butyl 2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]acetate (PubChem CID 164926488) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is butyl 2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Namebutyl 2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]acetate
PubChem CID164926488
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Namebutyl 2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]acetate
SMILESCCCCOC(=O)Cc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1
InChIInChI=1S/C27H32N4O2/c1-3-5-11-23-30-25-26(21-9-7-8-10-22(21)29-27(25)28)31(23)18-20-14-12-19(13-15-20)17-24(32)33-16-6-4-2/h7-10,12-15H,3-6,11,16-18H2,1-2H3,(H2,28,29)
InChIKeyJFKAJCYFYZXTIP-UHFFFAOYSA-N
XLogP5.44
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
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 butyl 2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]acetate?
The IUPAC name of butyl 2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]acetate (CID 164926488) is butyl 2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]acetate.
What is the SMILES notation for butyl 2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]acetate?
The canonical SMILES for butyl 2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]acetate is CCCCOC(=O)Cc1ccc(Cn2c(CCCC)nc3c(N)nc4ccccc4c32)cc1.
What is the InChIKey of butyl 2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]acetate?
The InChIKey is JFKAJCYFYZXTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-3-5-11-23-30-25-26(21-9-7-8-10-22(21)29-27(25)28)31(23)18-20-14-12-19(13-15-20)17-24(32)33-16-6-4-2/h7-10,12-15H,3-6,11,16-18H2,1-2H3,(H2,28,29).
What are the key properties of butyl 2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]acetate?
butyl 2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]acetate has a molecular weight of 444.58 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]acetate is sourced from PubChem (CID 164926488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).