1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine

C17H23FN4O — CID 71943987

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine
SMILESCOc1ccc(CN2CCN(CCn3ccnc3)CC2)cc1F
InChIInChI=1S/C17H23FN4O/c1-23-17-3-2-15(12-16(17)18)13-21-9-6-20(7-10-21)8-11-22-5-4-19-14-22/h2-5,12,14H,6-11,13H2,1H3
InChIKeyMPZJADNQDFDZFE-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.85
Rot. Bonds6

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine

1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine (PubChem CID 71943987) has the molecular formula C17H23FN4O and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine
PubChem CID71943987
Molecular FormulaC17H23FN4O
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine
SMILESCOc1ccc(CN2CCN(CCn3ccnc3)CC2)cc1F
InChIInChI=1S/C17H23FN4O/c1-23-17-3-2-15(12-16(17)18)13-21-9-6-20(7-10-21)8-11-22-5-4-19-14-22/h2-5,12,14H,6-11,13H2,1H3
InChIKeyMPZJADNQDFDZFE-UHFFFAOYSA-N
XLogP1.85
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine (CID 71943987) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine is COc1ccc(CN2CCN(CCn3ccnc3)CC2)cc1F.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine?
The InChIKey is MPZJADNQDFDZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O/c1-23-17-3-2-15(12-16(17)18)13-21-9-6-20(7-10-21)8-11-22-5-4-19-14-22/h2-5,12,14H,6-11,13H2,1H3.
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine?
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine has a molecular weight of 318.40 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(2-imidazol-1-ylethyl)piperazine is sourced from PubChem (CID 71943987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).