2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone

C14H21N3O2 — CID 116565638

IUPAC2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone
SMILESCCOc1cncc(C(=O)CN2CCCNCC2)c1
InChIInChI=1S/C14H21N3O2/c1-2-19-13-8-12(9-16-10-13)14(18)11-17-6-3-4-15-5-7-17/h8-10,15H,2-7,11H2,1H3
InChIKeyPUTZRLRIVKFCIS-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.96
Rot. Bonds5

About 2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone

2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone (PubChem CID 116565638) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone
PubChem CID116565638
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone
SMILESCCOc1cncc(C(=O)CN2CCCNCC2)c1
InChIInChI=1S/C14H21N3O2/c1-2-19-13-8-12(9-16-10-13)14(18)11-17-6-3-4-15-5-7-17/h8-10,15H,2-7,11H2,1H3
InChIKeyPUTZRLRIVKFCIS-UHFFFAOYSA-N
XLogP0.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethoxy-2,6-dimethylphenyl)-2-piperazin-1-ylethanone
CID 82266551
2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone
CID 116565581
(5-ethoxy-3-pyridinyl)-(4-ethylpiperidin-4-yl)methanone
CID 116568171
2-(1,4-diazepan-1-yl)-N-[(4-ethoxyphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119905975
1-(5-methoxy-3-pyridinyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861337
2-(1,4-diazepan-1-yl)-N-(3-ethoxyphenyl)acetamide
CID 62838844
1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone
CID 62036990
3-cyclopentyl-1-(5-ethoxy-3-pyridinyl)propan-1-one
CID 115793861
1-(5-ethoxy-3-pyridinyl)heptan-1-one
CID 115793819
2-(1,4-diazepan-1-yl)-1-(2,4,6-trimethylphenyl)ethanone
CID 62036993
2-(cyclopropylamino)-1-(5-ethoxy-3-pyridinyl)ethanone
CID 116555212
1-(5-ethoxy-3-pyridinyl)-2-morpholin-3-ylethanone
CID 116595835

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone?
The IUPAC name of 2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone (CID 116565638) is 2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone is CCOc1cncc(C(=O)CN2CCCNCC2)c1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone?
The InChIKey is PUTZRLRIVKFCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-2-19-13-8-12(9-16-10-13)14(18)11-17-6-3-4-15-5-7-17/h8-10,15H,2-7,11H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone?
2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone has a molecular weight of 263.34 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-1-(5-ethoxy-3-pyridinyl)ethanone is sourced from PubChem (CID 116565638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).