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

C29H32ClN3O3 — CID 126704652

IUPAC3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCCOCc1nc(-c2ccc(OCCCN(C)C)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H32ClN3O3/c1-4-34-21-29-31-28(22-6-12-25(13-7-22)35-19-5-18-32(2)3)20-33(29)24-10-16-27(17-11-24)36-26-14-8-23(30)9-15-26/h6-17,20H,4-5,18-19,21H2,1-3H3
InChIKeyHCDALYXNLSXJJW-UHFFFAOYSA-N
MW506.05 g/mol
LogP6.85
Rot. Bonds12

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

3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 126704652) 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,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID126704652
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,N-dimethylpropan-1-amine
SMILESCCOCc1nc(-c2ccc(OCCCN(C)C)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H32ClN3O3/c1-4-34-21-29-31-28(22-6-12-25(13-7-22)35-19-5-18-32(2)3)20-33(29)24-10-16-27(17-11-24)36-26-14-8-23(30)9-15-26/h6-17,20H,4-5,18-19,21H2,1-3H3
InChIKeyHCDALYXNLSXJJW-UHFFFAOYSA-N
XLogP6.85
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 56.85
H-Bond Donors ≤ 50
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,N-dimethylpropan-1-amine?
The IUPAC name of 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-dimethylpropan-1-amine (CID 126704652) is 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-dimethylpropan-1-amine is CCOCc1nc(-c2ccc(OCCCN(C)C)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is HCDALYXNLSXJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-4-34-21-29-31-28(22-6-12-25(13-7-22)35-19-5-18-32(2)3)20-33(29)24-10-16-27(17-11-24)36-26-14-8-23(30)9-15-26/h6-17,20H,4-5,18-19,21H2,1-3H3.
What are the key properties of 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-dimethylpropan-1-amine?
3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 506.05 g/mol, XLogP of 6.85, 12 rotatable bonds, 0 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,N-dimethylpropan-1-amine is sourced from PubChem (CID 126704652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).