2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-4-(chloromethyl)benzamide

C22H22ClN5O — CID 68819765

IUPAC2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-4-(chloromethyl)benzamide
SMILESNC(=O)c1ccc(CCl)cc1CCCCn1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C22H22ClN5O/c23-12-14-8-9-16(22(25)29)15(11-14)5-3-4-10-28-13-26-19-20(28)17-6-1-2-7-18(17)27-21(19)24/h1-2,6-9,11,13H,3-5,10,12H2,(H2,24,27)(H2,25,29)
InChIKeyRFIYBPGILQQMIA-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.03
Rot. Bonds7

About 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-4-(chloromethyl)benzamide

2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-4-(chloromethyl)benzamide (PubChem CID 68819765) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-4-(chloromethyl)benzamide.

Molecular Properties

Compound Name2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-4-(chloromethyl)benzamide
PubChem CID68819765
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-4-(chloromethyl)benzamide
SMILESNC(=O)c1ccc(CCl)cc1CCCCn1cnc2c(N)nc3ccccc3c21
InChIInChI=1S/C22H22ClN5O/c23-12-14-8-9-16(22(25)29)15(11-14)5-3-4-10-28-13-26-19-20(28)17-6-1-2-7-18(17)27-21(19)24/h1-2,6-9,11,13H,3-5,10,12H2,(H2,24,27)(H2,25,29)
InChIKeyRFIYBPGILQQMIA-UHFFFAOYSA-N
XLogP4.03
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-cyanobenzamide
CID 68819953
1-(3-aminopropyl)imidazo[4,5-c]quinolin-4-amine
CID 18783973
1-hexadecylimidazo[4,5-c]quinolin-4-amine
CID 11418374
1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-2H-quinoline-8-carboxamide
CID 142033021
2-(5-imidazo[4,5-c]quinolin-1-ylpentyl)benzamide
CID 68822229
2-[4-(4-amino-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]benzamide
CID 68821910
N-[8-(4-aminoimidazo[4,5-c]quinolin-1-yl)octyl]methanesulfonamide
CID 10362916
N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-2-phenoxypropanamide
CID 23512668
1-butylimidazo[4,5-c]quinoline-4-carboxamide
CID 25006952
(2,2,2-trifluoroacetyl) 2-[3-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]propyl]benzoate
CID 87940857
N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-2-phenylacetamide
CID 20608816
1-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-methyl-1-phenylurea
CID 142653136

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-4-(chloromethyl)benzamide?
The IUPAC name of 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-4-(chloromethyl)benzamide (CID 68819765) is 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-4-(chloromethyl)benzamide.
What is the SMILES notation for 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-4-(chloromethyl)benzamide?
The canonical SMILES for 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-4-(chloromethyl)benzamide is NC(=O)c1ccc(CCl)cc1CCCCn1cnc2c(N)nc3ccccc3c21.
What is the InChIKey of 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-4-(chloromethyl)benzamide?
The InChIKey is RFIYBPGILQQMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c23-12-14-8-9-16(22(25)29)15(11-14)5-3-4-10-28-13-26-19-20(28)17-6-1-2-7-18(17)27-21(19)24/h1-2,6-9,11,13H,3-5,10,12H2,(H2,24,27)(H2,25,29).
What are the key properties of 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-4-(chloromethyl)benzamide?
2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-4-(chloromethyl)benzamide has a molecular weight of 407.91 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-4-(chloromethyl)benzamide is sourced from PubChem (CID 68819765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).