1-benzyl-6-N,2-dibutylimidazo[4,5-c]pyridine-4,6-diamine

C21H29N5 — CID 72697993

IUPAC1-benzyl-6-N,2-dibutylimidazo[4,5-c]pyridine-4,6-diamine
SMILESCCCCNc1cc2c(nc(CCCC)n2Cc2ccccc2)c(N)n1
InChIInChI=1S/C21H29N5/c1-3-5-12-19-25-20-17(26(19)15-16-10-8-7-9-11-16)14-18(24-21(20)22)23-13-6-4-2/h7-11,14H,3-6,12-13,15H2,1-2H3,(H3,22,23,24)
InChIKeyWHERYBKKMGQKJO-UHFFFAOYSA-N
MW351.50 g/mol
LogP4.62
Rot. Bonds9

About 1-benzyl-6-N,2-dibutylimidazo[4,5-c]pyridine-4,6-diamine

1-benzyl-6-N,2-dibutylimidazo[4,5-c]pyridine-4,6-diamine (PubChem CID 72697993) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 1-benzyl-6-N,2-dibutylimidazo[4,5-c]pyridine-4,6-diamine.

Molecular Properties

Compound Name1-benzyl-6-N,2-dibutylimidazo[4,5-c]pyridine-4,6-diamine
PubChem CID72697993
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name1-benzyl-6-N,2-dibutylimidazo[4,5-c]pyridine-4,6-diamine
SMILESCCCCNc1cc2c(nc(CCCC)n2Cc2ccccc2)c(N)n1
InChIInChI=1S/C21H29N5/c1-3-5-12-19-25-20-17(26(19)15-16-10-8-7-9-11-16)14-18(24-21(20)22)23-13-6-4-2/h7-11,14H,3-6,12-13,15H2,1-2H3,(H3,22,23,24)
InChIKeyWHERYBKKMGQKJO-UHFFFAOYSA-N
XLogP4.62
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 54.62
H-Bond Donors ≤ 52
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 1-benzyl-6-N,2-dibutylimidazo[4,5-c]pyridine-4,6-diamine?
The IUPAC name of 1-benzyl-6-N,2-dibutylimidazo[4,5-c]pyridine-4,6-diamine (CID 72697993) is 1-benzyl-6-N,2-dibutylimidazo[4,5-c]pyridine-4,6-diamine.
What is the SMILES notation for 1-benzyl-6-N,2-dibutylimidazo[4,5-c]pyridine-4,6-diamine?
The canonical SMILES for 1-benzyl-6-N,2-dibutylimidazo[4,5-c]pyridine-4,6-diamine is CCCCNc1cc2c(nc(CCCC)n2Cc2ccccc2)c(N)n1.
What is the InChIKey of 1-benzyl-6-N,2-dibutylimidazo[4,5-c]pyridine-4,6-diamine?
The InChIKey is WHERYBKKMGQKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-3-5-12-19-25-20-17(26(19)15-16-10-8-7-9-11-16)14-18(24-21(20)22)23-13-6-4-2/h7-11,14H,3-6,12-13,15H2,1-2H3,(H3,22,23,24).
What are the key properties of 1-benzyl-6-N,2-dibutylimidazo[4,5-c]pyridine-4,6-diamine?
1-benzyl-6-N,2-dibutylimidazo[4,5-c]pyridine-4,6-diamine has a molecular weight of 351.50 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-N,2-dibutylimidazo[4,5-c]pyridine-4,6-diamine is sourced from PubChem (CID 72697993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).