3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one

C13H19N3O — CID 63258689

IUPAC3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one
SMILESCC1NCCCN(CCc2ccncc2)C1=O
InChIInChI=1S/C13H19N3O/c1-11-13(17)16(9-2-6-15-11)10-5-12-3-7-14-8-4-12/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3
InChIKeyPHJJCFPNVRYFNJ-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.83
Rot. Bonds3

About 3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one

3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one (PubChem CID 63258689) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one
PubChem CID63258689
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one
SMILESCC1NCCCN(CCc2ccncc2)C1=O
InChIInChI=1S/C13H19N3O/c1-11-13(17)16(9-2-6-15-11)10-5-12-3-7-14-8-4-12/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3
InChIKeyPHJJCFPNVRYFNJ-UHFFFAOYSA-N
XLogP0.83
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one?
The IUPAC name of 3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one (CID 63258689) is 3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one?
The canonical SMILES for 3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one is CC1NCCCN(CCc2ccncc2)C1=O.
What is the InChIKey of 3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one?
The InChIKey is PHJJCFPNVRYFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-11-13(17)16(9-2-6-15-11)10-5-12-3-7-14-8-4-12/h3-4,7-8,11,15H,2,5-6,9-10H2,1H3.
What are the key properties of 3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one?
3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one has a molecular weight of 233.31 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-pyridin-4-ylethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 63258689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).