[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone

C20H24N4O2 — CID 110816131

IUPAC[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)N2CCCN(C(=O)c3cnccn3)CC2)cc1C
InChIInChI=1S/C20H24N4O2/c1-14-11-16(3)17(12-15(14)2)19(25)23-7-4-8-24(10-9-23)20(26)18-13-21-5-6-22-18/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyUTRAPTYPURLOPG-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.39
Rot. Bonds2

About [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone

[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone (PubChem CID 110816131) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone.

Molecular Properties

Compound Name[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone
PubChem CID110816131
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)N2CCCN(C(=O)c3cnccn3)CC2)cc1C
InChIInChI=1S/C20H24N4O2/c1-14-11-16(3)17(12-15(14)2)19(25)23-7-4-8-24(10-9-23)20(26)18-13-21-5-6-22-18/h5-6,11-13H,4,7-10H2,1-3H3
InChIKeyUTRAPTYPURLOPG-UHFFFAOYSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110816030
1-[4-[4-(pyrazine-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-1-yl]ethanone
CID 110816085
cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110809344
3-methoxy-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547814
2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110806268
1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805793
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 108545155
1,3-benzodioxol-5-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816082
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816095
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
pyrazin-2-yl-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 29436988

Frequently Asked Questions

What is the IUPAC name of [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone?
The IUPAC name of [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone (CID 110816131) is [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone.
What is the SMILES notation for [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone?
The canonical SMILES for [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)N2CCCN(C(=O)c3cnccn3)CC2)cc1C.
What is the InChIKey of [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone?
The InChIKey is UTRAPTYPURLOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-14-11-16(3)17(12-15(14)2)19(25)23-7-4-8-24(10-9-23)20(26)18-13-21-5-6-22-18/h5-6,11-13H,4,7-10H2,1-3H3.
What are the key properties of [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone?
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone has a molecular weight of 352.44 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone is sourced from PubChem (CID 110816131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).