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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).