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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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).