1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

C21H32N2O3 — CID 110806238

IUPAC1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCOc1cc(C)c(C(=O)N2CCCN(C(=O)C(C)C)CC2)cc1C(C)C
InChIInChI=1S/C21H32N2O3/c1-14(2)17-13-18(16(5)12-19(17)26-6)21(25)23-9-7-8-22(10-11-23)20(24)15(3)4/h12-15H,7-11H2,1-6H3
InChIKeyXEJIGNBORJPVCY-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.46
Rot. Bonds4

About 1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one

1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (PubChem CID 110806238) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
PubChem CID110806238
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
SMILESCOc1cc(C)c(C(=O)N2CCCN(C(=O)C(C)C)CC2)cc1C(C)C
InChIInChI=1S/C21H32N2O3/c1-14(2)17-13-18(16(5)12-19(17)26-6)21(25)23-9-7-8-22(10-11-23)20(24)15(3)4/h12-15H,7-11H2,1-6H3
InChIKeyXEJIGNBORJPVCY-UHFFFAOYSA-N
XLogP3.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808989
(4-methoxy-2-methyl-5-propan-2-ylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809887
2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110806268
(4-ethylpiperazin-1-yl)-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methanone
CID 95970589
1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805556
1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806210
1-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 51211834
2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796841
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796836
1-[4-(2-methoxy-5-propan-2-ylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110800214
1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110806864
(4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809921

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one (CID 110806238) is 1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one is COc1cc(C)c(C(=O)N2CCCN(C(=O)C(C)C)CC2)cc1C(C)C.
What is the InChIKey of 1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
The InChIKey is XEJIGNBORJPVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-14(2)17-13-18(16(5)12-19(17)26-6)21(25)23-9-7-8-22(10-11-23)20(24)15(3)4/h12-15H,7-11H2,1-6H3.
What are the key properties of 1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one?
1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one has a molecular weight of 360.50 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 110806238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).