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

C29H33N3O — CID 44531591

IUPACN-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]hexan-1-amine
SMILESCCCCCCNCCOc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C29H33N3O/c1-2-3-4-11-20-30-21-22-33-26-18-16-25(17-19-26)29-31-27(23-12-7-5-8-13-23)28(32-29)24-14-9-6-10-15-24/h5-10,12-19,30H,2-4,11,20-22H2,1H3,(H,31,32)
InChIKeyAATWGPBYLKOXRS-UHFFFAOYSA-N
MW439.60 g/mol
LogP6.96
Rot. Bonds12

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

N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]hexan-1-amine (PubChem CID 44531591) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]hexan-1-amine.

Molecular Properties

Compound NameN-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]hexan-1-amine
PubChem CID44531591
Molecular FormulaC29H33N3O
Molecular Weight439.60 g/mol
Exact Mass439.26
IUPAC NameN-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]hexan-1-amine
SMILESCCCCCCNCCOc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C29H33N3O/c1-2-3-4-11-20-30-21-22-33-26-18-16-25(17-19-26)29-31-27(23-12-7-5-8-13-23)28(32-29)24-14-9-6-10-15-24/h5-10,12-19,30H,2-4,11,20-22H2,1H3,(H,31,32)
InChIKeyAATWGPBYLKOXRS-UHFFFAOYSA-N
XLogP6.96
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.96
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]hexan-1-amine?
The IUPAC name of N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]hexan-1-amine (CID 44531591) is N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]hexan-1-amine.
What is the SMILES notation for N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]hexan-1-amine?
The canonical SMILES for N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]hexan-1-amine is CCCCCCNCCOc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]hexan-1-amine?
The InChIKey is AATWGPBYLKOXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O/c1-2-3-4-11-20-30-21-22-33-26-18-16-25(17-19-26)29-31-27(23-12-7-5-8-13-23)28(32-29)24-14-9-6-10-15-24/h5-10,12-19,30H,2-4,11,20-22H2,1H3,(H,31,32).
What are the key properties of N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]hexan-1-amine?
N-[2-[4-(4,5-diphenyl-1H-imidazol-2-yl)phenoxy]ethyl]hexan-1-amine has a molecular weight of 439.60 g/mol, XLogP of 6.96, 12 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]hexan-1-amine is sourced from PubChem (CID 44531591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).