3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N-ethylpropan-1-amine

C29H32ClN3O3 — CID 126704771

IUPAC3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N-ethylpropan-1-amine
SMILESCCNCCCOc1ccc(-c2cn(-c3ccc(Oc4ccc(Cl)cc4)cc3)c(COCC)n2)cc1
InChIInChI=1S/C29H32ClN3O3/c1-3-31-18-5-19-35-25-12-6-22(7-13-25)28-20-33(29(32-28)21-34-4-2)24-10-16-27(17-11-24)36-26-14-8-23(30)9-15-26/h6-17,20,31H,3-5,18-19,21H2,1-2H3
InChIKeyXDAUXOASTYIAKK-UHFFFAOYSA-N
MW506.05 g/mol
LogP6.90
Rot. Bonds13

About 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N-ethylpropan-1-amine

3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N-ethylpropan-1-amine (PubChem CID 126704771) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N-ethylpropan-1-amine
PubChem CID126704771
Molecular FormulaC29H32ClN3O3
Molecular Weight506.05 g/mol
Exact Mass505.21
IUPAC Name3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N-ethylpropan-1-amine
SMILESCCNCCCOc1ccc(-c2cn(-c3ccc(Oc4ccc(Cl)cc4)cc3)c(COCC)n2)cc1
InChIInChI=1S/C29H32ClN3O3/c1-3-31-18-5-19-35-25-12-6-22(7-13-25)28-20-33(29(32-28)21-34-4-2)24-10-16-27(17-11-24)36-26-14-8-23(30)9-15-26/h6-17,20,31H,3-5,18-19,21H2,1-2H3
InChIKeyXDAUXOASTYIAKK-UHFFFAOYSA-N
XLogP6.90
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N-ethylpropan-1-amine?
The IUPAC name of 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N-ethylpropan-1-amine (CID 126704771) is 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N-ethylpropan-1-amine.
What is the SMILES notation for 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N-ethylpropan-1-amine?
The canonical SMILES for 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N-ethylpropan-1-amine is CCNCCCOc1ccc(-c2cn(-c3ccc(Oc4ccc(Cl)cc4)cc3)c(COCC)n2)cc1.
What is the InChIKey of 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N-ethylpropan-1-amine?
The InChIKey is XDAUXOASTYIAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-3-31-18-5-19-35-25-12-6-22(7-13-25)28-20-33(29(32-28)21-34-4-2)24-10-16-27(17-11-24)36-26-14-8-23(30)9-15-26/h6-17,20,31H,3-5,18-19,21H2,1-2H3.
What are the key properties of 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N-ethylpropan-1-amine?
3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N-ethylpropan-1-amine has a molecular weight of 506.05 g/mol, XLogP of 6.90, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N-ethylpropan-1-amine is sourced from PubChem (CID 126704771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).