1-[4-[4-(4-imidazol-1-ylbutyl)phenyl]butyl]imidazole

C20H26N4 — CID 58580476

IUPAC1-[4-[4-(4-imidazol-1-ylbutyl)phenyl]butyl]imidazole
SMILESc1cn(CCCCc2ccc(CCCCn3ccnc3)cc2)cn1
InChIInChI=1S/C20H26N4/c1(3-13-23-15-11-21-17-23)5-19-7-9-20(10-8-19)6-2-4-14-24-16-12-22-18-24/h7-12,15-18H,1-6,13-14H2
InChIKeyNIRORIVJTDRBBP-UHFFFAOYSA-N
MW322.46 g/mol
LogP4.13
Rot. Bonds10

About 1-[4-[4-(4-imidazol-1-ylbutyl)phenyl]butyl]imidazole

1-[4-[4-(4-imidazol-1-ylbutyl)phenyl]butyl]imidazole (PubChem CID 58580476) has the molecular formula C20H26N4 and a molecular weight of 322.46 g/mol. Its IUPAC name is 1-[4-[4-(4-imidazol-1-ylbutyl)phenyl]butyl]imidazole.

Molecular Properties

Compound Name1-[4-[4-(4-imidazol-1-ylbutyl)phenyl]butyl]imidazole
PubChem CID58580476
Molecular FormulaC20H26N4
Molecular Weight322.46 g/mol
Exact Mass322.22
IUPAC Name1-[4-[4-(4-imidazol-1-ylbutyl)phenyl]butyl]imidazole
SMILESc1cn(CCCCc2ccc(CCCCn3ccnc3)cc2)cn1
InChIInChI=1S/C20H26N4/c1(3-13-23-15-11-21-17-23)5-19-7-9-20(10-8-19)6-2-4-14-24-16-12-22-18-24/h7-12,15-18H,1-6,13-14H2
InChIKeyNIRORIVJTDRBBP-UHFFFAOYSA-N
XLogP4.13
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[4-(4-imidazol-1-ylbutyl)phenyl]butyl]imidazole?
The IUPAC name of 1-[4-[4-(4-imidazol-1-ylbutyl)phenyl]butyl]imidazole (CID 58580476) is 1-[4-[4-(4-imidazol-1-ylbutyl)phenyl]butyl]imidazole.
What is the SMILES notation for 1-[4-[4-(4-imidazol-1-ylbutyl)phenyl]butyl]imidazole?
The canonical SMILES for 1-[4-[4-(4-imidazol-1-ylbutyl)phenyl]butyl]imidazole is c1cn(CCCCc2ccc(CCCCn3ccnc3)cc2)cn1.
What is the InChIKey of 1-[4-[4-(4-imidazol-1-ylbutyl)phenyl]butyl]imidazole?
The InChIKey is NIRORIVJTDRBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4/c1(3-13-23-15-11-21-17-23)5-19-7-9-20(10-8-19)6-2-4-14-24-16-12-22-18-24/h7-12,15-18H,1-6,13-14H2.
What are the key properties of 1-[4-[4-(4-imidazol-1-ylbutyl)phenyl]butyl]imidazole?
1-[4-[4-(4-imidazol-1-ylbutyl)phenyl]butyl]imidazole has a molecular weight of 322.46 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-imidazol-1-ylbutyl)phenyl]butyl]imidazole is sourced from PubChem (CID 58580476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).