4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile

C19H24FN5 — CID 154747934

IUPAC4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile
SMILESCCn1ccnc1CN1CCN(Cc2ccc(C#N)cc2F)CC1C
InChIInChI=1S/C19H24FN5/c1-3-24-7-6-22-19(24)14-25-9-8-23(12-15(25)2)13-17-5-4-16(11-21)10-18(17)20/h4-7,10,15H,3,8-9,12-14H2,1-2H3
InChIKeyUYICIKDEANOBDN-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.62
Rot. Bonds5

About 4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile

4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile (PubChem CID 154747934) has the molecular formula C19H24FN5 and a molecular weight of 341.43 g/mol. Its IUPAC name is 4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile
PubChem CID154747934
Molecular FormulaC19H24FN5
Molecular Weight341.43 g/mol
Exact Mass341.20
IUPAC Name4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile
SMILESCCn1ccnc1CN1CCN(Cc2ccc(C#N)cc2F)CC1C
InChIInChI=1S/C19H24FN5/c1-3-24-7-6-22-19(24)14-25-9-8-23(12-15(25)2)13-17-5-4-16(11-21)10-18(17)20/h4-7,10,15H,3,8-9,12-14H2,1-2H3
InChIKeyUYICIKDEANOBDN-UHFFFAOYSA-N
XLogP2.62
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 100838927
(2S)-1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-4-propylpiperazine
CID 100838868
5-[[(3R)-4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 124726013
3-[[(3R)-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 95301302
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
5-tert-butyl-2-[[(3S)-4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-1,3-oxazole
CID 95298580
4-[(4-amino-3-methylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 79867580
3-fluoro-4-[[2-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]benzonitrile
CID 62222708
4-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 63359624
(2R)-2-[[(3S)-4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-4-methylmorpholine
CID 98768790
(2R)-1-[(1-ethylimidazol-2-yl)methyl]-2-methyl-4-[[(2S)-oxan-2-yl]methyl]piperazine
CID 124840308
1-[4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]piperidin-1-yl]ethanone
CID 154798166

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile (CID 154747934) is 4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile is CCn1ccnc1CN1CCN(Cc2ccc(C#N)cc2F)CC1C.
What is the InChIKey of 4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile?
The InChIKey is UYICIKDEANOBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5/c1-3-24-7-6-22-19(24)14-25-9-8-23(12-15(25)2)13-17-5-4-16(11-21)10-18(17)20/h4-7,10,15H,3,8-9,12-14H2,1-2H3.
What are the key properties of 4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile?
4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 341.43 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(1-ethylimidazol-2-yl)methyl]-3-methylpiperazin-1-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 154747934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).