N-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide

C33H38N6O2 — CID 15453790

IUPACN-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide
SMILESCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)c1ccc(C(OCCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C33H38N6O2/c1-23-36-29-30(27-13-7-8-14-28(27)37-32(29)34)39(23)20-10-9-19-35-33(40)26-17-15-25(16-18-26)31(41-22-21-38(2)3)24-11-5-4-6-12-24/h4-8,11-18,31H,9-10,19-22H2,1-3H3,(H2,34,37)(H,35,40)
InChIKeyOUFSVBDVGLJHMC-UHFFFAOYSA-N
MW550.71 g/mol
LogP5.35
Rot. Bonds12

About N-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide

N-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide (PubChem CID 15453790) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is N-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide.

Molecular Properties

Compound NameN-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide
PubChem CID15453790
Molecular FormulaC33H38N6O2
Molecular Weight550.71 g/mol
Exact Mass550.31
IUPAC NameN-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide
SMILESCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)c1ccc(C(OCCN(C)C)c2ccccc2)cc1
InChIInChI=1S/C33H38N6O2/c1-23-36-29-30(27-13-7-8-14-28(27)37-32(29)34)39(23)20-10-9-19-35-33(40)26-17-15-25(16-18-26)31(41-22-21-38(2)3)24-11-5-4-6-12-24/h4-8,11-18,31H,9-10,19-22H2,1-3H3,(H2,34,37)(H,35,40)
InChIKeyOUFSVBDVGLJHMC-UHFFFAOYSA-N
XLogP5.35
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide?
The IUPAC name of N-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide (CID 15453790) is N-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide.
What is the SMILES notation for N-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide?
The canonical SMILES for N-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide is Cc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)c1ccc(C(OCCN(C)C)c2ccccc2)cc1.
What is the InChIKey of N-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide?
The InChIKey is OUFSVBDVGLJHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-23-36-29-30(27-13-7-8-14-28(27)37-32(29)34)39(23)20-10-9-19-35-33(40)26-17-15-25(16-18-26)31(41-22-21-38(2)3)24-11-5-4-6-12-24/h4-8,11-18,31H,9-10,19-22H2,1-3H3,(H2,34,37)(H,35,40).
What are the key properties of N-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide?
N-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide has a molecular weight of 550.71 g/mol, XLogP of 5.35, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[2-(dimethylamino)ethoxy-phenylmethyl]benzamide is sourced from PubChem (CID 15453790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).