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

C14H17N3O — CID 102848202

IUPAC4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESCN1CCCN(Cc2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C14H17N3O/c1-16-7-2-8-17(11-14(16)18)10-13-5-3-12(9-15)4-6-13/h3-6H,2,7-8,10-11H2,1H3
InChIKeyDTQYSTLUUBFWFZ-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.22
Rot. Bonds2

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

4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile (PubChem CID 102848202) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
PubChem CID102848202
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
SMILESCN1CCCN(Cc2ccc(C#N)cc2)CC1=O
InChIInChI=1S/C14H17N3O/c1-16-7-2-8-17(11-14(16)18)10-13-5-3-12(9-15)4-6-13/h3-6H,2,7-8,10-11H2,1H3
InChIKeyDTQYSTLUUBFWFZ-UHFFFAOYSA-N
XLogP1.22
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-(pyridin-4-ylmethyl)-1,4-diazepan-2-one
CID 117005343
2-methoxy-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 106788353
4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzonitrile
CID 102846620
4-[(4-iodophenyl)methyl]-1-methylpiperazin-2-one
CID 65490515
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
4-fluoro-3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 64680346
2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
CID 106699434
2-chloro-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanenitrile
CID 102889052
4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile
CID 64681400
4-[(3-amino-2-oxo-1,3-diazinan-1-yl)methyl]benzonitrile
CID 113431445
4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 134017714
4-[(13-methyl-14-oxo-4-oxa-8,13-diazadispiro[2.1.65.33]tetradecan-8-yl)methyl]benzonitrile
CID 129070051

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile (CID 102848202) is 4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile is CN1CCCN(Cc2ccc(C#N)cc2)CC1=O.
What is the InChIKey of 4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
The InChIKey is DTQYSTLUUBFWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-16-7-2-8-17(11-14(16)18)10-13-5-3-12(9-15)4-6-13/h3-6H,2,7-8,10-11H2,1H3.
What are the key properties of 4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile?
4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile has a molecular weight of 243.31 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102848202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).