2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile

C15H19N3O2 — CID 106788353

IUPAC2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESCOc1cc(CN2CCCN(C)C(=O)C2)ccc1C#N
InChIInChI=1S/C15H19N3O2/c1-17-6-3-7-18(11-15(17)19)10-12-4-5-13(9-16)14(8-12)20-2/h4-5,8H,3,6-7,10-11H2,1-2H3
InChIKeyGVUGPLLICWPAAD-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.23
Rot. Bonds3

About 2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile

2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile (PubChem CID 106788353) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
PubChem CID106788353
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESCOc1cc(CN2CCCN(C)C(=O)C2)ccc1C#N
InChIInChI=1S/C15H19N3O2/c1-17-6-3-7-18(11-15(17)19)10-12-4-5-13(9-16)14(8-12)20-2/h4-5,8H,3,6-7,10-11H2,1-2H3
InChIKeyGVUGPLLICWPAAD-UHFFFAOYSA-N
XLogP1.23
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 102848202
2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889140
2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 106793389
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
2-methoxy-4-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 106792751
2-methoxy-4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 107392633
4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 64693098
4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748
2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 106788215
4-[[3-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 97276412
2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
CID 106699434
1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 106792177

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile (CID 106788353) is 2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile is COc1cc(CN2CCCN(C)C(=O)C2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
The InChIKey is GVUGPLLICWPAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-17-6-3-7-18(11-15(17)19)10-12-4-5-13(9-16)14(8-12)20-2/h4-5,8H,3,6-7,10-11H2,1-2H3.
What are the key properties of 2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile has a molecular weight of 273.34 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 106788353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).