2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[(3-methylimidazol-4-yl)methyl]benzonitrile

C27H30N4O2 — CID 10884731

IUPAC2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCCC1(c2cccc(Oc3cc(Cc4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O
InChIInChI=1S/C27H30N4O2/c1-4-27(12-5-6-13-30(2)26(27)32)22-8-7-9-24(16-22)33-25-15-20(10-11-21(25)17-28)14-23-18-29-19-31(23)3/h7-11,15-16,18-19H,4-6,12-14H2,1-3H3
InChIKeyGEOWAWJUOWQWJH-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.96
Rot. Bonds6

About 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[(3-methylimidazol-4-yl)methyl]benzonitrile

2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[(3-methylimidazol-4-yl)methyl]benzonitrile (PubChem CID 10884731) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[(3-methylimidazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[(3-methylimidazol-4-yl)methyl]benzonitrile
PubChem CID10884731
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCCC1(c2cccc(Oc3cc(Cc4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O
InChIInChI=1S/C27H30N4O2/c1-4-27(12-5-6-13-30(2)26(27)32)22-8-7-9-24(16-22)33-25-15-20(10-11-21(25)17-28)14-23-18-29-19-31(23)3/h7-11,15-16,18-19H,4-6,12-14H2,1-3H3
InChIKeyGEOWAWJUOWQWJH-UHFFFAOYSA-N
XLogP4.96
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[(3-methylimidazol-4-yl)methyl]benzonitrile?
The IUPAC name of 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[(3-methylimidazol-4-yl)methyl]benzonitrile (CID 10884731) is 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[(3-methylimidazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[(3-methylimidazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[(3-methylimidazol-4-yl)methyl]benzonitrile is CCC1(c2cccc(Oc3cc(Cc4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O.
What is the InChIKey of 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[(3-methylimidazol-4-yl)methyl]benzonitrile?
The InChIKey is GEOWAWJUOWQWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-4-27(12-5-6-13-30(2)26(27)32)22-8-7-9-24(16-22)33-25-15-20(10-11-21(25)17-28)14-23-18-29-19-31(23)3/h7-11,15-16,18-19H,4-6,12-14H2,1-3H3.
What are the key properties of 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[(3-methylimidazol-4-yl)methyl]benzonitrile?
2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[(3-methylimidazol-4-yl)methyl]benzonitrile has a molecular weight of 442.56 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]-4-[(3-methylimidazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 10884731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).