N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[2-(dimethylamino)ethoxy-phenylmethyl]phenyl]propanamide

C34H40N6O2 — CID 15453778

About N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[2-(dimethylamino)ethoxy-phenylmethyl]phenyl]propanamide

N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[2-(dimethylamino)ethoxy-phenylmethyl]phenyl]propanamide (PubChem CID 15453778) has the molecular formula C34H40N6O2 and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[2-(dimethylamino)ethoxy-phenylmethyl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[2-(dimethylamino)ethoxy-phenylmethyl]phenyl]propanamide
• PubChem CID: 15453778
• Molecular Formula: C34H40N6O2
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.32
• IUPAC Name: N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[2-(dimethylamino)ethoxy-phenylmethyl]phenyl]propanamide
• SMILES: CN(C)CCOC(c1ccccc1)c1ccc(CCC(=O)NCCCCn2cnc3c(N)nc4ccccc4c32)cc1
• InChI: InChI=1S/C34H40N6O2/c1-39(2)22-23-42-33(26-10-4-3-5-11-26)27-17-14-25(15-18-27)16-19-30(41)36-20-8-9-21-40-24-37-31-32(40)28-12-6-7-13-29(28)38-34(31)35/h3-7,10-15,17-18,24,33H,8-9,16,19-23H2,1-2H3,(H2,35,38)(H,36,41)
• InChIKey: KHRNFIOSXZISME-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[2-(dimethylamino)ethoxy-phenylmethyl]phenyl]propanamide?

The IUPAC name of N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[2-(dimethylamino)ethoxy-phenylmethyl]phenyl]propanamide (CID 15453778) is N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[2-(dimethylamino)ethoxy-phenylmethyl]phenyl]propanamide.

What is the SMILES notation for N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[2-(dimethylamino)ethoxy-phenylmethyl]phenyl]propanamide?

The canonical SMILES for N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[2-(dimethylamino)ethoxy-phenylmethyl]phenyl]propanamide is CN(C)CCOC(c1ccccc1)c1ccc(CCC(=O)NCCCCn2cnc3c(N)nc4ccccc4c32)cc1.

What is the InChIKey of N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[2-(dimethylamino)ethoxy-phenylmethyl]phenyl]propanamide?

The InChIKey is KHRNFIOSXZISME-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O2/c1-39(2)22-23-42-33(26-10-4-3-5-11-26)27-17-14-25(15-18-27)16-19-30(41)36-20-8-9-21-40-24-37-31-32(40)28-12-6-7-13-29(28)38-34(31)35/h3-7,10-15,17-18,24,33H,8-9,16,19-23H2,1-2H3,(H2,35,38)(H,36,41).

What are the key properties of N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[2-(dimethylamino)ethoxy-phenylmethyl]phenyl]propanamide?

N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[2-(dimethylamino)ethoxy-phenylmethyl]phenyl]propanamide has a molecular weight of 564.73 g/mol, XLogP of 5.36, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[2-(dimethylamino)ethoxy-phenylmethyl]phenyl]propanamide is sourced from PubChem (CID 15453778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).