1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone

C13H19N3O — CID 107147061

IUPAC1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone
SMILESCc1cccnc1CC(=O)N1CCCNCC1
InChIInChI=1S/C13H19N3O/c1-11-4-2-6-15-12(11)10-13(17)16-8-3-5-14-7-9-16/h2,4,6,14H,3,5,7-10H2,1H3
InChIKeyUSUBWOMAEXCSLG-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.75
Rot. Bonds2

About 1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone

1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone (PubChem CID 107147061) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone
PubChem CID107147061
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone
SMILESCc1cccnc1CC(=O)N1CCCNCC1
InChIInChI=1S/C13H19N3O/c1-11-4-2-6-15-12(11)10-13(17)16-8-3-5-14-7-9-16/h2,4,6,14H,3,5,7-10H2,1H3
InChIKeyUSUBWOMAEXCSLG-UHFFFAOYSA-N
XLogP0.75
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methyl-2-pyridinyl)-1-piperazin-1-ylethanone
CID 107147060
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-methyl-2-pyridinyl)ethanone
CID 107148490
1-[(3-methyl-2-pyridinyl)methyl]-1,5-diazocane
CID 63306542
2-(3-methyl-2-pyridinyl)-N-[(3S)-piperidin-3-yl]acetamide
CID 107148570
2-[(3-methyl-2-pyridinyl)amino]-1-piperazin-1-ylethanone
CID 62255323
1-[2-(3-methyl-2-pyridinyl)acetyl]piperidine-3-carboxylic acid
CID 107147077
1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 94698726
1-(1,4-diazepan-1-yl)-3-(2,3-dimethylphenoxy)propan-1-one;hydrochloride
CID 119418568
N-ethyl-1-[2-(3-methyl-2-pyridinyl)acetyl]piperazine-2-carboxamide
CID 107148474
1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone
CID 119415901
1-(1,4-diazepan-1-yl)-2-quinolin-5-yloxyethanone
CID 103044837
2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416494

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone (CID 107147061) is 1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone is Cc1cccnc1CC(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone?
The InChIKey is USUBWOMAEXCSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-11-4-2-6-15-12(11)10-13(17)16-8-3-5-14-7-9-16/h2,4,6,14H,3,5,7-10H2,1H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone?
1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone has a molecular weight of 233.31 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 107147061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).