4-[2-(4-chlorophenyl)ethyl]-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline

C20H22ClN3 — CID 24947890

IUPAC4-[2-(4-chlorophenyl)ethyl]-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCN(Cc1cnc[nH]1)c1ccc(CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClN3/c1-2-24(14-19-13-22-15-23-19)20-11-7-17(8-12-20)4-3-16-5-9-18(21)10-6-16/h5-13,15H,2-4,14H2,1H3,(H,22,23)
InChIKeyBRQQAUPNIDUAHT-UHFFFAOYSA-N
MW339.87 g/mol
LogP4.87
Rot. Bonds7

About 4-[2-(4-chlorophenyl)ethyl]-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline

4-[2-(4-chlorophenyl)ethyl]-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline (PubChem CID 24947890) has the molecular formula C20H22ClN3 and a molecular weight of 339.87 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethyl]-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethyl]-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
PubChem CID24947890
Molecular FormulaC20H22ClN3
Molecular Weight339.87 g/mol
Exact Mass339.15
IUPAC Name4-[2-(4-chlorophenyl)ethyl]-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCN(Cc1cnc[nH]1)c1ccc(CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClN3/c1-2-24(14-19-13-22-15-23-19)20-11-7-17(8-12-20)4-3-16-5-9-18(21)10-6-16/h5-13,15H,2-4,14H2,1H3,(H,22,23)
InChIKeyBRQQAUPNIDUAHT-UHFFFAOYSA-N
XLogP4.87
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethyl]-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The IUPAC name of 4-[2-(4-chlorophenyl)ethyl]-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline (CID 24947890) is 4-[2-(4-chlorophenyl)ethyl]-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethyl]-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethyl]-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline is CCN(Cc1cnc[nH]1)c1ccc(CCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethyl]-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The InChIKey is BRQQAUPNIDUAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3/c1-2-24(14-19-13-22-15-23-19)20-11-7-17(8-12-20)4-3-16-5-9-18(21)10-6-16/h5-13,15H,2-4,14H2,1H3,(H,22,23).
What are the key properties of 4-[2-(4-chlorophenyl)ethyl]-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
4-[2-(4-chlorophenyl)ethyl]-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline has a molecular weight of 339.87 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethyl]-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline is sourced from PubChem (CID 24947890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).