1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-8-nitroimidazo[4,5-c]quinolin-4-amine

C22H24N6O2 — CID 56954731

IUPAC1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-8-nitroimidazo[4,5-c]quinolin-4-amine
SMILESCCCCc1nc2c(N)nc3ccc([N+](=O)[O-])cc3c2n1Cc1ccc(CN)cc1
InChIInChI=1S/C22H24N6O2/c1-2-3-4-19-26-20-21(27(19)13-15-7-5-14(12-23)6-8-15)17-11-16(28(29)30)9-10-18(17)25-22(20)24/h5-11H,2-4,12-13,23H2,1H3,(H2,24,25)
InChIKeyKWSGZZPRRPCJET-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.92
Rot. Bonds7

About 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-8-nitroimidazo[4,5-c]quinolin-4-amine

1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-8-nitroimidazo[4,5-c]quinolin-4-amine (PubChem CID 56954731) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-8-nitroimidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-8-nitroimidazo[4,5-c]quinolin-4-amine
PubChem CID56954731
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-8-nitroimidazo[4,5-c]quinolin-4-amine
SMILESCCCCc1nc2c(N)nc3ccc([N+](=O)[O-])cc3c2n1Cc1ccc(CN)cc1
InChIInChI=1S/C22H24N6O2/c1-2-3-4-19-26-20-21(27(19)13-15-7-5-14(12-23)6-8-15)17-11-16(28(29)30)9-10-18(17)25-22(20)24/h5-11H,2-4,12-13,23H2,1H3,(H2,24,25)
InChIKeyKWSGZZPRRPCJET-UHFFFAOYSA-N
XLogP3.92
TPSA125.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-8-nitroimidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-8-nitroimidazo[4,5-c]quinolin-4-amine (CID 56954731) is 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-8-nitroimidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-8-nitroimidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-8-nitroimidazo[4,5-c]quinolin-4-amine is CCCCc1nc2c(N)nc3ccc([N+](=O)[O-])cc3c2n1Cc1ccc(CN)cc1.
What is the InChIKey of 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-8-nitroimidazo[4,5-c]quinolin-4-amine?
The InChIKey is KWSGZZPRRPCJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-2-3-4-19-26-20-21(27(19)13-15-7-5-14(12-23)6-8-15)17-11-16(28(29)30)9-10-18(17)25-22(20)24/h5-11H,2-4,12-13,23H2,1H3,(H2,24,25).
What are the key properties of 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-8-nitroimidazo[4,5-c]quinolin-4-amine?
1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-8-nitroimidazo[4,5-c]quinolin-4-amine has a molecular weight of 404.47 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)phenyl]methyl]-2-butyl-8-nitroimidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 56954731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).