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

C23H22N4O2 — CID 11111827

IUPAC4-(imidazol-1-ylmethyl)-2-[3-(2-oxoazepan-3-yl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Cn2ccnc2)cc1Oc1cccc(C2CCCCNC2=O)c1
InChIInChI=1S/C23H22N4O2/c24-14-19-8-7-17(15-27-11-10-25-16-27)12-22(19)29-20-5-3-4-18(13-20)21-6-1-2-9-26-23(21)28/h3-5,7-8,10-13,16,21H,1-2,6,9,15H2,(H,26,28)
InChIKeyYRCIPCCRRZWPGD-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.98
Rot. Bonds5

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

4-(imidazol-1-ylmethyl)-2-[3-(2-oxoazepan-3-yl)phenoxy]benzonitrile (PubChem CID 11111827) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-2-[3-(2-oxoazepan-3-yl)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-2-[3-(2-oxoazepan-3-yl)phenoxy]benzonitrile
PubChem CID11111827
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name4-(imidazol-1-ylmethyl)-2-[3-(2-oxoazepan-3-yl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Cn2ccnc2)cc1Oc1cccc(C2CCCCNC2=O)c1
InChIInChI=1S/C23H22N4O2/c24-14-19-8-7-17(15-27-11-10-25-16-27)12-22(19)29-20-5-3-4-18(13-20)21-6-1-2-9-26-23(21)28/h3-5,7-8,10-13,16,21H,1-2,6,9,15H2,(H,26,28)
InChIKeyYRCIPCCRRZWPGD-UHFFFAOYSA-N
XLogP3.98
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-2-[3-(2-oxoazepan-3-yl)phenoxy]benzonitrile?
The IUPAC name of 4-(imidazol-1-ylmethyl)-2-[3-(2-oxoazepan-3-yl)phenoxy]benzonitrile (CID 11111827) is 4-(imidazol-1-ylmethyl)-2-[3-(2-oxoazepan-3-yl)phenoxy]benzonitrile.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-2-[3-(2-oxoazepan-3-yl)phenoxy]benzonitrile?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-2-[3-(2-oxoazepan-3-yl)phenoxy]benzonitrile is N#Cc1ccc(Cn2ccnc2)cc1Oc1cccc(C2CCCCNC2=O)c1.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-2-[3-(2-oxoazepan-3-yl)phenoxy]benzonitrile?
The InChIKey is YRCIPCCRRZWPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c24-14-19-8-7-17(15-27-11-10-25-16-27)12-22(19)29-20-5-3-4-18(13-20)21-6-1-2-9-26-23(21)28/h3-5,7-8,10-13,16,21H,1-2,6,9,15H2,(H,26,28).
What are the key properties of 4-(imidazol-1-ylmethyl)-2-[3-(2-oxoazepan-3-yl)phenoxy]benzonitrile?
4-(imidazol-1-ylmethyl)-2-[3-(2-oxoazepan-3-yl)phenoxy]benzonitrile has a molecular weight of 386.46 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-2-[3-(2-oxoazepan-3-yl)phenoxy]benzonitrile is sourced from PubChem (CID 11111827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).