4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile

C18H23N5 — CID 18726884

IUPAC4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
SMILESC[C@@H]1CNC[C@H](C)N1C(Cc1ccc(C#N)cc1)c1cnc[nH]1
InChIInChI=1S/C18H23N5/c1-13-9-20-10-14(2)23(13)18(17-11-21-12-22-17)7-15-3-5-16(8-19)6-4-15/h3-6,11-14,18,20H,7,9-10H2,1-2H3,(H,21,22)/t13-,14+,18?
InChIKeySFRSDTRNWVDUFV-UUVAVEHKSA-N
MW309.42 g/mol
LogP2.25
Rot. Bonds4

About 4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile

4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile (PubChem CID 18726884) has the molecular formula C18H23N5 and a molecular weight of 309.42 g/mol. Its IUPAC name is 4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
PubChem CID18726884
Molecular FormulaC18H23N5
Molecular Weight309.42 g/mol
Exact Mass309.20
IUPAC Name4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
SMILESC[C@@H]1CNC[C@H](C)N1C(Cc1ccc(C#N)cc1)c1cnc[nH]1
InChIInChI=1S/C18H23N5/c1-13-9-20-10-14(2)23(13)18(17-11-21-12-22-17)7-15-3-5-16(8-19)6-4-15/h3-6,11-14,18,20H,7,9-10H2,1-2H3,(H,21,22)/t13-,14+,18?
InChIKeySFRSDTRNWVDUFV-UUVAVEHKSA-N
XLogP2.25
TPSA67.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The IUPAC name of 4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile (CID 18726884) is 4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile is C[C@@H]1CNC[C@H](C)N1C(Cc1ccc(C#N)cc1)c1cnc[nH]1.
What is the InChIKey of 4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The InChIKey is SFRSDTRNWVDUFV-UUVAVEHKSA-N. The full InChI is InChI=1S/C18H23N5/c1-13-9-20-10-14(2)23(13)18(17-11-21-12-22-17)7-15-3-5-16(8-19)6-4-15/h3-6,11-14,18,20H,7,9-10H2,1-2H3,(H,21,22)/t13-,14+,18?.
What are the key properties of 4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile has a molecular weight of 309.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile is sourced from PubChem (CID 18726884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).