2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C20H24N4O4 — CID 108548030

IUPAC2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)c3cnccn3)CC2)cc1OC
InChIInChI=1S/C20H24N4O4/c1-27-17-5-4-15(12-18(17)28-2)13-19(25)23-8-3-9-24(11-10-23)20(26)16-14-21-6-7-22-16/h4-7,12,14H,3,8-11,13H2,1-2H3
InChIKeyMHJCNDOMPKWYHB-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.41
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108548030) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108548030
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)c3cnccn3)CC2)cc1OC
InChIInChI=1S/C20H24N4O4/c1-27-17-5-4-15(12-18(17)28-2)13-19(25)23-8-3-9-24(11-10-23)20(26)16-14-21-6-7-22-16/h4-7,12,14H,3,8-11,13H2,1-2H3
InChIKeyMHJCNDOMPKWYHB-UHFFFAOYSA-N
XLogP1.41
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547964
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110805950
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547814
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 42210448
2-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547471
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806647
2-(3,4-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108548107
2-(3H-benzimidazol-5-yl)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 110814290
2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547981

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 108548030) is 2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is COc1ccc(CC(=O)N2CCCN(C(=O)c3cnccn3)CC2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MHJCNDOMPKWYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-27-17-5-4-15(12-18(17)28-2)13-19(25)23-8-3-9-24(11-10-23)20(26)16-14-21-6-7-22-16/h4-7,12,14H,3,8-11,13H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 384.44 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108548030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).