4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile

C16H21N3O2 — CID 107223052

IUPAC4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2CCCN(CCO)CC2)cc1
InChIInChI=1S/C16H21N3O2/c17-13-15-4-2-14(3-5-15)12-16(21)19-7-1-6-18(8-9-19)10-11-20/h2-5,20H,1,6-12H2
InChIKeyJNMWYVZKNHJLFQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.63
Rot. Bonds4

About 4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile

4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile (PubChem CID 107223052) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile
PubChem CID107223052
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2CCCN(CCO)CC2)cc1
InChIInChI=1S/C16H21N3O2/c17-13-15-4-2-14(3-5-15)12-16(21)19-7-1-6-18(8-9-19)10-11-20/h2-5,20H,1,6-12H2
InChIKeyJNMWYVZKNHJLFQ-UHFFFAOYSA-N
XLogP0.63
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile (CID 107223052) is 4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile is N#Cc1ccc(CC(=O)N2CCCN(CCO)CC2)cc1.
What is the InChIKey of 4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile?
The InChIKey is JNMWYVZKNHJLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c17-13-15-4-2-14(3-5-15)12-16(21)19-7-1-6-18(8-9-19)10-11-20/h2-5,20H,1,6-12H2.
What are the key properties of 4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile?
4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile has a molecular weight of 287.36 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 107223052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).