4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)-2H-imidazo[4,5-e]quinoline-2,4-diamine

C32H39N5 — CID 90232377

IUPAC4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)-2H-imidazo[4,5-e]quinoline-2,4-diamine
SMILESCCCCNC1N=C2C(N(Cc3ccccc3)Cc3ccccc3)=CC=C3N=CC=CC32N1CC(C)C
InChIInChI=1S/C32H39N5/c1-4-5-20-34-31-35-30-28(17-18-29-32(30,19-12-21-33-29)37(31)22-25(2)3)36(23-26-13-8-6-9-14-26)24-27-15-10-7-11-16-27/h6-19,21,25,31,34H,4-5,20,22-24H2,1-3H3
InChIKeyRPLMCLQXSMXFKF-UHFFFAOYSA-N
MW493.70 g/mol
LogP5.94
Rot. Bonds11

About 4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)-2H-imidazo[4,5-e]quinoline-2,4-diamine

4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)-2H-imidazo[4,5-e]quinoline-2,4-diamine (PubChem CID 90232377) has the molecular formula C32H39N5 and a molecular weight of 493.70 g/mol. Its IUPAC name is 4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)-2H-imidazo[4,5-e]quinoline-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)-2H-imidazo[4,5-e]quinoline-2,4-diamine
PubChem CID90232377
Molecular FormulaC32H39N5
Molecular Weight493.70 g/mol
Exact Mass493.32
IUPAC Name4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)-2H-imidazo[4,5-e]quinoline-2,4-diamine
SMILESCCCCNC1N=C2C(N(Cc3ccccc3)Cc3ccccc3)=CC=C3N=CC=CC32N1CC(C)C
InChIInChI=1S/C32H39N5/c1-4-5-20-34-31-35-30-28(17-18-29-32(30,19-12-21-33-29)37(31)22-25(2)3)36(23-26-13-8-6-9-14-26)24-27-15-10-7-11-16-27/h6-19,21,25,31,34H,4-5,20,22-24H2,1-3H3
InChIKeyRPLMCLQXSMXFKF-UHFFFAOYSA-N
XLogP5.94
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.70
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)-2H-imidazo[4,5-e]quinoline-2,4-diamine?
The IUPAC name of 4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)-2H-imidazo[4,5-e]quinoline-2,4-diamine (CID 90232377) is 4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)-2H-imidazo[4,5-e]quinoline-2,4-diamine.
What is the SMILES notation for 4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)-2H-imidazo[4,5-e]quinoline-2,4-diamine?
The canonical SMILES for 4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)-2H-imidazo[4,5-e]quinoline-2,4-diamine is CCCCNC1N=C2C(N(Cc3ccccc3)Cc3ccccc3)=CC=C3N=CC=CC32N1CC(C)C.
What is the InChIKey of 4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)-2H-imidazo[4,5-e]quinoline-2,4-diamine?
The InChIKey is RPLMCLQXSMXFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5/c1-4-5-20-34-31-35-30-28(17-18-29-32(30,19-12-21-33-29)37(31)22-25(2)3)36(23-26-13-8-6-9-14-26)24-27-15-10-7-11-16-27/h6-19,21,25,31,34H,4-5,20,22-24H2,1-3H3.
What are the key properties of 4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)-2H-imidazo[4,5-e]quinoline-2,4-diamine?
4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)-2H-imidazo[4,5-e]quinoline-2,4-diamine has a molecular weight of 493.70 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dibenzyl-2-N-butyl-1-(2-methylpropyl)-2H-imidazo[4,5-e]quinoline-2,4-diamine is sourced from PubChem (CID 90232377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).