N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]butan-1-amine

C27H29N3O — CID 44532029

IUPACN-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]butan-1-amine
SMILESCCCCNCCOc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C27H29N3O/c1-2-3-18-28-19-20-31-24-16-14-23(15-17-24)27-29-25(21-10-6-4-7-11-21)26(30-27)22-12-8-5-9-13-22/h4-17,28H,2-3,18-20H2,1H3,(H,29,30)
InChIKeyRYLVPLVGTISLCJ-UHFFFAOYSA-N
MW411.55 g/mol
LogP6.18
Rot. Bonds10

About N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]butan-1-amine

N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]butan-1-amine (PubChem CID 44532029) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]butan-1-amine
PubChem CID44532029
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC NameN-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]butan-1-amine
SMILESCCCCNCCOc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C27H29N3O/c1-2-3-18-28-19-20-31-24-16-14-23(15-17-24)27-29-25(21-10-6-4-7-11-21)26(30-27)22-12-8-5-9-13-22/h4-17,28H,2-3,18-20H2,1H3,(H,29,30)
InChIKeyRYLVPLVGTISLCJ-UHFFFAOYSA-N
XLogP6.18
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]butan-1-amine?
The IUPAC name of N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]butan-1-amine (CID 44532029) is N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]butan-1-amine.
What is the SMILES notation for N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]butan-1-amine?
The canonical SMILES for N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]butan-1-amine is CCCCNCCOc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]butan-1-amine?
The InChIKey is RYLVPLVGTISLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O/c1-2-3-18-28-19-20-31-24-16-14-23(15-17-24)27-29-25(21-10-6-4-7-11-21)26(30-27)22-12-8-5-9-13-22/h4-17,28H,2-3,18-20H2,1H3,(H,29,30).
What are the key properties of N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]butan-1-amine?
N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]butan-1-amine has a molecular weight of 411.55 g/mol, XLogP of 6.18, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]butan-1-amine is sourced from PubChem (CID 44532029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).