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

C21H30N2O3 — CID 110809311

IUPACcyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCCOc1cc(C)c(C(=O)N2CCCN(C(=O)C3CCC3)CC2)cc1C
InChIInChI=1S/C21H30N2O3/c1-4-26-19-14-15(2)18(13-16(19)3)21(25)23-10-6-9-22(11-12-23)20(24)17-7-5-8-17/h13-14,17H,4-12H2,1-3H3
InChIKeyFBBLPKBDHDVKBB-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.18
Rot. Bonds4

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

cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110809311) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID110809311
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Namecyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCCOc1cc(C)c(C(=O)N2CCCN(C(=O)C3CCC3)CC2)cc1C
InChIInChI=1S/C21H30N2O3/c1-4-26-19-14-15(2)18(13-16(19)3)21(25)23-10-6-9-22(11-12-23)20(24)17-7-5-8-17/h13-14,17H,4-12H2,1-3H3
InChIKeyFBBLPKBDHDVKBB-UHFFFAOYSA-N
XLogP3.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethoxy-2,5-dimethylphenyl)-piperidin-1-ylmethanone
CID 110761639
ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808979
cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110809344
cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807493
(4-ethoxy-2,5-dimethylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 110761648
[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110816655
cyclobutyl-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]methanone
CID 56510742
cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544633
cyclopropyl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 110800460
cyclopentyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807508
cyclobutyl-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]methanone
CID 110803776
[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815159

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone (CID 110809311) is cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone is CCOc1cc(C)c(C(=O)N2CCCN(C(=O)C3CCC3)CC2)cc1C.
What is the InChIKey of cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is FBBLPKBDHDVKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-4-26-19-14-15(2)18(13-16(19)3)21(25)23-10-6-9-22(11-12-23)20(24)17-7-5-8-17/h13-14,17H,4-12H2,1-3H3.
What are the key properties of cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone?
cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 358.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110809311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).