2-[3-(3-ethylazepan-3-yl)phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile

C25H28N4O — CID 10883893

IUPAC2-[3-(3-ethylazepan-3-yl)phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile
SMILESCCC1(c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)CCCCNC1
InChIInChI=1S/C25H28N4O/c1-2-25(10-3-4-11-27-18-25)22-6-5-7-23(15-22)30-24-14-20(8-9-21(24)16-26)17-29-13-12-28-19-29/h5-9,12-15,19,27H,2-4,10-11,17-18H2,1H3
InChIKeyLQJGIUPYFFXRBB-UHFFFAOYSA-N
MW400.53 g/mol
LogP5.02
Rot. Bonds6

About 2-[3-(3-ethylazepan-3-yl)phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile

2-[3-(3-ethylazepan-3-yl)phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile (PubChem CID 10883893) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-[3-(3-ethylazepan-3-yl)phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name2-[3-(3-ethylazepan-3-yl)phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile
PubChem CID10883893
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name2-[3-(3-ethylazepan-3-yl)phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile
SMILESCCC1(c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)CCCCNC1
InChIInChI=1S/C25H28N4O/c1-2-25(10-3-4-11-27-18-25)22-6-5-7-23(15-22)30-24-14-20(8-9-21(24)16-26)17-29-13-12-28-19-29/h5-9,12-15,19,27H,2-4,10-11,17-18H2,1H3
InChIKeyLQJGIUPYFFXRBB-UHFFFAOYSA-N
XLogP5.02
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethylazepan-3-yl)phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile?
The IUPAC name of 2-[3-(3-ethylazepan-3-yl)phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile (CID 10883893) is 2-[3-(3-ethylazepan-3-yl)phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 2-[3-(3-ethylazepan-3-yl)phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 2-[3-(3-ethylazepan-3-yl)phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile is CCC1(c2cccc(Oc3cc(Cn4ccnc4)ccc3C#N)c2)CCCCNC1.
What is the InChIKey of 2-[3-(3-ethylazepan-3-yl)phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile?
The InChIKey is LQJGIUPYFFXRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-2-25(10-3-4-11-27-18-25)22-6-5-7-23(15-22)30-24-14-20(8-9-21(24)16-26)17-29-13-12-28-19-29/h5-9,12-15,19,27H,2-4,10-11,17-18H2,1H3.
What are the key properties of 2-[3-(3-ethylazepan-3-yl)phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile?
2-[3-(3-ethylazepan-3-yl)phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile has a molecular weight of 400.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethylazepan-3-yl)phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 10883893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).