4-(imidazol-1-ylmethyl)-2-(1-methyl-2-oxoazocan-3-yl)benzonitrile

C19H22N4O — CID 11623957

IUPAC4-(imidazol-1-ylmethyl)-2-(1-methyl-2-oxoazocan-3-yl)benzonitrile
SMILESCN1CCCCCC(c2cc(Cn3ccnc3)ccc2C#N)C1=O
InChIInChI=1S/C19H22N4O/c1-22-9-4-2-3-5-17(19(22)24)18-11-15(6-7-16(18)12-20)13-23-10-8-21-14-23/h6-8,10-11,14,17H,2-5,9,13H2,1H3
InChIKeyPOIHROKEWXFLOB-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.92
Rot. Bonds3

About 4-(imidazol-1-ylmethyl)-2-(1-methyl-2-oxoazocan-3-yl)benzonitrile

4-(imidazol-1-ylmethyl)-2-(1-methyl-2-oxoazocan-3-yl)benzonitrile (PubChem CID 11623957) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-2-(1-methyl-2-oxoazocan-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-2-(1-methyl-2-oxoazocan-3-yl)benzonitrile
PubChem CID11623957
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name4-(imidazol-1-ylmethyl)-2-(1-methyl-2-oxoazocan-3-yl)benzonitrile
SMILESCN1CCCCCC(c2cc(Cn3ccnc3)ccc2C#N)C1=O
InChIInChI=1S/C19H22N4O/c1-22-9-4-2-3-5-17(19(22)24)18-11-15(6-7-16(18)12-20)13-23-10-8-21-14-23/h6-8,10-11,14,17H,2-5,9,13H2,1H3
InChIKeyPOIHROKEWXFLOB-UHFFFAOYSA-N
XLogP2.92
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-2-(1-methyl-2-oxoazocan-3-yl)benzonitrile?
The IUPAC name of 4-(imidazol-1-ylmethyl)-2-(1-methyl-2-oxoazocan-3-yl)benzonitrile (CID 11623957) is 4-(imidazol-1-ylmethyl)-2-(1-methyl-2-oxoazocan-3-yl)benzonitrile.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-2-(1-methyl-2-oxoazocan-3-yl)benzonitrile?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-2-(1-methyl-2-oxoazocan-3-yl)benzonitrile is CN1CCCCCC(c2cc(Cn3ccnc3)ccc2C#N)C1=O.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-2-(1-methyl-2-oxoazocan-3-yl)benzonitrile?
The InChIKey is POIHROKEWXFLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-22-9-4-2-3-5-17(19(22)24)18-11-15(6-7-16(18)12-20)13-23-10-8-21-14-23/h6-8,10-11,14,17H,2-5,9,13H2,1H3.
What are the key properties of 4-(imidazol-1-ylmethyl)-2-(1-methyl-2-oxoazocan-3-yl)benzonitrile?
4-(imidazol-1-ylmethyl)-2-(1-methyl-2-oxoazocan-3-yl)benzonitrile has a molecular weight of 322.41 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-2-(1-methyl-2-oxoazocan-3-yl)benzonitrile is sourced from PubChem (CID 11623957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).