1-benzyl-2-butyl-6-N-[(4-chlorophenyl)methyl]imidazo[4,5-c]pyridine-4,6-diamine

C24H26ClN5 — CID 72696052

IUPAC1-benzyl-2-butyl-6-N-[(4-chlorophenyl)methyl]imidazo[4,5-c]pyridine-4,6-diamine
SMILESCCCCc1nc2c(N)nc(NCc3ccc(Cl)cc3)cc2n1Cc1ccccc1
InChIInChI=1S/C24H26ClN5/c1-2-3-9-22-29-23-20(30(22)16-18-7-5-4-6-8-18)14-21(28-24(23)26)27-15-17-10-12-19(25)13-11-17/h4-8,10-14H,2-3,9,15-16H2,1H3,(H3,26,27,28)
InChIKeyQCFJGCFQMRBVPE-UHFFFAOYSA-N
MW419.96 g/mol
LogP5.67
Rot. Bonds8

About 1-benzyl-2-butyl-6-N-[(4-chlorophenyl)methyl]imidazo[4,5-c]pyridine-4,6-diamine

1-benzyl-2-butyl-6-N-[(4-chlorophenyl)methyl]imidazo[4,5-c]pyridine-4,6-diamine (PubChem CID 72696052) has the molecular formula C24H26ClN5 and a molecular weight of 419.96 g/mol. Its IUPAC name is 1-benzyl-2-butyl-6-N-[(4-chlorophenyl)methyl]imidazo[4,5-c]pyridine-4,6-diamine.

Molecular Properties

Compound Name1-benzyl-2-butyl-6-N-[(4-chlorophenyl)methyl]imidazo[4,5-c]pyridine-4,6-diamine
PubChem CID72696052
Molecular FormulaC24H26ClN5
Molecular Weight419.96 g/mol
Exact Mass419.19
IUPAC Name1-benzyl-2-butyl-6-N-[(4-chlorophenyl)methyl]imidazo[4,5-c]pyridine-4,6-diamine
SMILESCCCCc1nc2c(N)nc(NCc3ccc(Cl)cc3)cc2n1Cc1ccccc1
InChIInChI=1S/C24H26ClN5/c1-2-3-9-22-29-23-20(30(22)16-18-7-5-4-6-8-18)14-21(28-24(23)26)27-15-17-10-12-19(25)13-11-17/h4-8,10-14H,2-3,9,15-16H2,1H3,(H3,26,27,28)
InChIKeyQCFJGCFQMRBVPE-UHFFFAOYSA-N
XLogP5.67
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.96
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-butyl-6-N-[(4-chlorophenyl)methyl]imidazo[4,5-c]pyridine-4,6-diamine?
The IUPAC name of 1-benzyl-2-butyl-6-N-[(4-chlorophenyl)methyl]imidazo[4,5-c]pyridine-4,6-diamine (CID 72696052) is 1-benzyl-2-butyl-6-N-[(4-chlorophenyl)methyl]imidazo[4,5-c]pyridine-4,6-diamine.
What is the SMILES notation for 1-benzyl-2-butyl-6-N-[(4-chlorophenyl)methyl]imidazo[4,5-c]pyridine-4,6-diamine?
The canonical SMILES for 1-benzyl-2-butyl-6-N-[(4-chlorophenyl)methyl]imidazo[4,5-c]pyridine-4,6-diamine is CCCCc1nc2c(N)nc(NCc3ccc(Cl)cc3)cc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-butyl-6-N-[(4-chlorophenyl)methyl]imidazo[4,5-c]pyridine-4,6-diamine?
The InChIKey is QCFJGCFQMRBVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5/c1-2-3-9-22-29-23-20(30(22)16-18-7-5-4-6-8-18)14-21(28-24(23)26)27-15-17-10-12-19(25)13-11-17/h4-8,10-14H,2-3,9,15-16H2,1H3,(H3,26,27,28).
What are the key properties of 1-benzyl-2-butyl-6-N-[(4-chlorophenyl)methyl]imidazo[4,5-c]pyridine-4,6-diamine?
1-benzyl-2-butyl-6-N-[(4-chlorophenyl)methyl]imidazo[4,5-c]pyridine-4,6-diamine has a molecular weight of 419.96 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-butyl-6-N-[(4-chlorophenyl)methyl]imidazo[4,5-c]pyridine-4,6-diamine is sourced from PubChem (CID 72696052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).