cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone

C20H28N2O2 — CID 110809344

IUPACcyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCCN(C(=O)C3CCC3)CC2)cc1C
InChIInChI=1S/C20H28N2O2/c1-14-12-16(3)18(13-15(14)2)20(24)22-9-5-8-21(10-11-22)19(23)17-6-4-7-17/h12-13,17H,4-11H2,1-3H3
InChIKeyRVPCYSSZRQTJFK-UHFFFAOYSA-N
MW328.46 g/mol
LogP3.09
Rot. Bonds2

About cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone

cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110809344) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID110809344
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Namecyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C)c(C(=O)N2CCCN(C(=O)C3CCC3)CC2)cc1C
InChIInChI=1S/C20H28N2O2/c1-14-12-16(3)18(13-15(14)2)20(24)22-9-5-8-21(10-11-22)19(23)17-6-4-7-17/h12-13,17H,4-11H2,1-3H3
InChIKeyRVPCYSSZRQTJFK-UHFFFAOYSA-N
XLogP3.09
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopropyl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 110800460
cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110809311
cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807493
cyclopropyl-[4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806493
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
cyclohexyl-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110807056
cyclopropyl-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806546
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
CID 110803893
cyclopentyl-[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 135112462
cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849804

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone (CID 110809344) is cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone is Cc1cc(C)c(C(=O)N2CCCN(C(=O)C3CCC3)CC2)cc1C.
What is the InChIKey of cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RVPCYSSZRQTJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-14-12-16(3)18(13-15(14)2)20(24)22-9-5-8-21(10-11-22)19(23)17-6-4-7-17/h12-13,17H,4-11H2,1-3H3.
What are the key properties of cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 328.46 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110809344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).