2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile

C14H17N3O2 — CID 106793389

IUPAC2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESCOc1cc(CN2CCCNCC2=O)ccc1C#N
InChIInChI=1S/C14H17N3O2/c1-19-13-7-11(3-4-12(13)8-15)10-17-6-2-5-16-9-14(17)18/h3-4,7,16H,2,5-6,9-10H2,1H3
InChIKeyGNLWWZJKJVWFFR-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.89
Rot. Bonds3

About 2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile

2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile (PubChem CID 106793389) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
PubChem CID106793389
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESCOc1cc(CN2CCCNCC2=O)ccc1C#N
InChIInChI=1S/C14H17N3O2/c1-19-13-7-11(3-4-12(13)8-15)10-17-6-2-5-16-9-14(17)18/h3-4,7,16H,2,5-6,9-10H2,1H3
InChIKeyGNLWWZJKJVWFFR-UHFFFAOYSA-N
XLogP0.89
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 106788353
1-[(3,4-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 82930342
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-methoxybenzonitrile
CID 106787989
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361687
1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
CID 65362060
1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one
CID 113365948
1-[(5-ethyl-2-methoxyphenyl)methyl]piperazin-2-one
CID 82296410
1-[2-(3-fluoro-4-methoxyphenyl)ethyl]-1,4-diazepan-2-one
CID 82304426
4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide
CID 65362067
1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 105407900
4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile
CID 107103957
3-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide
CID 65362431

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile (CID 106793389) is 2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile is COc1cc(CN2CCCNCC2=O)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
The InChIKey is GNLWWZJKJVWFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-19-13-7-11(3-4-12(13)8-15)10-17-6-2-5-16-9-14(17)18/h3-4,7,16H,2,5-6,9-10H2,1H3.
What are the key properties of 2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile has a molecular weight of 259.31 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 106793389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).