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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Related Compounds

Amrinone
CID 3698
Ari-3099
CID 71655266
(2S)-2-amino-1-piperidin-1-yl-4-(pyridin-4-ylmethylamino)butan-1-one
CID 11346439
N-(propan-2-yl)-N'-(pyridin-2-ylmethyl)ethanediamide
CID 2053858
N-(1-methylpiperidin-4-yl)pyridine-4-carboxamide
CID 1247370
Ethanediamide, N,N'-bis(4-pyridinylmethyl)-
CID 3121386
1-(Pyridine-4-carbonyl)piperazine
CID 876553
Ari-3531
CID 91827371
N-(pyridin-2-ylmethyl)acetamide
CID 5084090
(2R)-N'-hydroxy-N-[(2R)-1-(methylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 44311349
2-[cyclohexyl(methylsulfonyl)amino]-N-(pyridin-3-ylmethyl)acetamide
CID 964127
N'-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxamide
CID 3117747

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).