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

C31H36ClN3O3 — CID 126704820

IUPAC3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCOCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H36ClN3O3/c1-4-34(5-2)20-7-21-37-27-14-8-24(9-15-27)30-22-35(31(33-30)23-36-6-3)26-12-18-29(19-13-26)38-28-16-10-25(32)11-17-28/h8-19,22H,4-7,20-21,23H2,1-3H3
InChIKeyCBYMHWDDORXFMT-UHFFFAOYSA-N
MW534.10 g/mol
LogP7.63
Rot. Bonds14

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

3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 126704820) has the molecular formula C31H36ClN3O3 and a molecular weight of 534.10 g/mol. Its IUPAC name is 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
PubChem CID126704820
Molecular FormulaC31H36ClN3O3
Molecular Weight534.10 g/mol
Exact Mass533.24
IUPAC Name3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine
SMILESCCOCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H36ClN3O3/c1-4-34(5-2)20-7-21-37-27-14-8-24(9-15-27)30-22-35(31(33-30)23-36-6-3)26-12-18-29(19-13-26)38-28-16-10-25(32)11-17-28/h8-19,22H,4-7,20-21,23H2,1-3H3
InChIKeyCBYMHWDDORXFMT-UHFFFAOYSA-N
XLogP7.63
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.10
LogP ≤ 57.63
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-diethylpropan-1-amine?
The IUPAC name of 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine (CID 126704820) is 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine is CCOCc1nc(-c2ccc(OCCCN(CC)CC)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-diethylpropan-1-amine?
The InChIKey is CBYMHWDDORXFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O3/c1-4-34(5-2)20-7-21-37-27-14-8-24(9-15-27)30-22-35(31(33-30)23-36-6-3)26-12-18-29(19-13-26)38-28-16-10-25(32)11-17-28/h8-19,22H,4-7,20-21,23H2,1-3H3.
What are the key properties of 3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine?
3-[4-[1-[4-(4-chlorophenoxy)phenyl]-2-(ethoxymethyl)imidazol-4-yl]phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 534.10 g/mol, XLogP of 7.63, 14 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-diethylpropan-1-amine is sourced from PubChem (CID 126704820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).