cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone

C21H30N2O3 — CID 110807493

IUPACcyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(C)c(C)cc1C(=O)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C21H30N2O3/c1-15-13-18(19(26-3)14-16(15)2)21(25)23-10-6-9-22(11-12-23)20(24)17-7-4-5-8-17/h13-14,17H,4-12H2,1-3H3
InChIKeyMLWSTTMPRKMGNE-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.18
Rot. Bonds3

About cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone

cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110807493) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID110807493
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Namecyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(C)c(C)cc1C(=O)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C21H30N2O3/c1-15-13-18(19(26-3)14-16(15)2)21(25)23-10-6-9-22(11-12-23)20(24)17-7-4-5-8-17/h13-14,17H,4-12H2,1-3H3
InChIKeyMLWSTTMPRKMGNE-UHFFFAOYSA-N
XLogP3.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

cyclopentyl-[4-(2,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807480
cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110809344
cyclohexyl-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 110801029
cyclopentyl-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807483
cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807026
cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110809311
cyclopentyl-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone
CID 38391613
cyclopentyl-[4-(5-ethyl-2-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801618
cyclopropyl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 110800460
cyclohexyl-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]methanone
CID 110801028
cyclopropyl-[4-(2-methoxy-3,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806493
cyclobutyl-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]methanone
CID 110803736

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone (CID 110807493) is cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone is COc1cc(C)c(C)cc1C(=O)N1CCCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is MLWSTTMPRKMGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-15-13-18(19(26-3)14-16(15)2)21(25)23-10-6-9-22(11-12-23)20(24)17-7-4-5-8-17/h13-14,17H,4-12H2,1-3H3.
What are the key properties of cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone?
cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 358.48 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110807493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).