1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

C21H32N2O3 — CID 110807420

IUPAC1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cc(C)c(CC(=O)N2CCCN(C(=O)C(C)(C)C)CC2)cc1C
InChIInChI=1S/C21H32N2O3/c1-15-13-18(26-6)16(2)12-17(15)14-19(24)22-8-7-9-23(11-10-22)20(25)21(3,4)5/h12-13H,7-11,14H2,1-6H3
InChIKeyWHDXIQQMNUIRLW-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.96
Rot. Bonds3

About 1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one

1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 110807420) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
PubChem CID110807420
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cc(C)c(CC(=O)N2CCCN(C(=O)C(C)(C)C)CC2)cc1C
InChIInChI=1S/C21H32N2O3/c1-15-13-18(26-6)16(2)12-17(15)14-19(24)22-8-7-9-23(11-10-22)20(25)21(3,4)5/h12-13H,7-11,14H2,1-6H3
InChIKeyWHDXIQQMNUIRLW-UHFFFAOYSA-N
XLogP2.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807403
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 110806586
1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110805906
2-(4-methoxy-2,5-dimethylphenyl)-1-morpholin-4-ylethanone
CID 110767973
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 110800534
ethyl 4-[2-(2-methoxy-4,5-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809096
1-pyrrolidin-1-yl-2-(2,4,5-trimethylphenyl)ethanone
CID 110769594
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 110809430
1-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547888
2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110809985
2-(4,5-dimethoxy-2-methylphenyl)-1-morpholin-4-ylethanone
CID 110770037
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
CID 110806605

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one (CID 110807420) is 1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is COc1cc(C)c(CC(=O)N2CCCN(C(=O)C(C)(C)C)CC2)cc1C.
What is the InChIKey of 1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WHDXIQQMNUIRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-15-13-18(26-6)16(2)12-17(15)14-19(24)22-8-7-9-23(11-10-22)20(25)21(3,4)5/h12-13H,7-11,14H2,1-6H3.
What are the key properties of 1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 360.50 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 110807420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).