2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one

C15H23N3O2 — CID 75506654

IUPAC2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCCOC(C)C(=O)N1CCCN(c2ccccn2)CC1
InChIInChI=1S/C15H23N3O2/c1-3-20-13(2)15(19)18-10-6-9-17(11-12-18)14-7-4-5-8-16-14/h4-5,7-8,13H,3,6,9-12H2,1-2H3
InChIKeyZXYJNRXKIOSGOJ-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.55
Rot. Bonds4

About 2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one

2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 75506654) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one
PubChem CID75506654
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one
SMILESCCOC(C)C(=O)N1CCCN(c2ccccn2)CC1
InChIInChI=1S/C15H23N3O2/c1-3-20-13(2)15(19)18-10-6-9-17(11-12-18)14-7-4-5-8-16-14/h4-5,7-8,13H,3,6,9-12H2,1-2H3
InChIKeyZXYJNRXKIOSGOJ-UHFFFAOYSA-N
XLogP1.55
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
(2S)-2-amino-4-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-1-one
CID 22691110
2-(2-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 2976964
(2S)-2-(2-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 1254913
(2S)-2-(4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 7354583
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 51143811
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
4-ethoxy-N-[(2R)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 95100171
N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]butanamide
CID 53161580
N-[(2S,3S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)pentan-2-yl]benzamide
CID 7613198
4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)butan-2-yl]benzamide
CID 97306629
2-butyl-1-(4-pyridin-2-ylpiperazin-1-yl)butane-1,3-dione
CID 10266982

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one (CID 75506654) is 2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one is CCOC(C)C(=O)N1CCCN(c2ccccn2)CC1.
What is the InChIKey of 2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is ZXYJNRXKIOSGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-20-13(2)15(19)18-10-6-9-17(11-12-18)14-7-4-5-8-16-14/h4-5,7-8,13H,3,6,9-12H2,1-2H3.
What are the key properties of 2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one?
2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 277.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 75506654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).