3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C15H22N4O3 — CID 137340312

IUPAC3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C15H22N4O3/c1-2-22-11-4-14(20)18-7-3-8-19(10-9-18)15(21)13-12-16-5-6-17-13/h5-6,12H,2-4,7-11H2,1H3
InChIKeyZGPWQBAZYCSWMD-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.58
Rot. Bonds5

About 3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 137340312) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID137340312
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCCN(C(=O)c2cnccn2)CC1
InChIInChI=1S/C15H22N4O3/c1-2-22-11-4-14(20)18-7-3-8-19(10-9-18)15(21)13-12-16-5-6-17-13/h5-6,12H,2-4,7-11H2,1H3
InChIKeyZGPWQBAZYCSWMD-UHFFFAOYSA-N
XLogP0.58
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547814
4-(4-tert-butylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546976
1-piperidin-1-yl-3-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 110664962
2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547981
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 108545155
2-(2-methylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809800
[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 95751558
2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 108536995
2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108548030
3-ethoxy-1-piperidin-1-ylpropan-1-one
CID 63184381
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone
CID 110816131
3-(4-chlorophenyl)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]propan-1-one
CID 108536947

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 137340312) is 3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is CCOCCC(=O)N1CCCN(C(=O)c2cnccn2)CC1.
What is the InChIKey of 3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is ZGPWQBAZYCSWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-2-22-11-4-14(20)18-7-3-8-19(10-9-18)15(21)13-12-16-5-6-17-13/h5-6,12H,2-4,7-11H2,1H3.
What are the key properties of 3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 306.37 g/mol, XLogP of 0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 137340312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).