1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone

C20H28N2O3 — CID 110806586

IUPAC1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone
SMILESCOc1cc(C)c(CC(=O)N2CCCN(C(=O)C3CC3)CC2)cc1C
InChIInChI=1S/C20H28N2O3/c1-14-12-18(25-3)15(2)11-17(14)13-19(23)21-7-4-8-22(10-9-21)20(24)16-5-6-16/h11-12,16H,4-10,13H2,1-3H3
InChIKeyCFFBZKLOVMTZBZ-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.33
Rot. Bonds4

About 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone

1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone (PubChem CID 110806586) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone
PubChem CID110806586
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone
SMILESCOc1cc(C)c(CC(=O)N2CCCN(C(=O)C3CC3)CC2)cc1C
InChIInChI=1S/C20H28N2O3/c1-14-12-18(25-3)15(2)11-17(14)13-19(23)21-7-4-8-22(10-9-21)20(24)16-5-6-16/h11-12,16H,4-10,13H2,1-3H3
InChIKeyCFFBZKLOVMTZBZ-UHFFFAOYSA-N
XLogP2.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 110800534
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 110809430
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
CID 110806605
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110800533
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110803874
2-(5-chloro-4-methoxy-2-methylphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 110800542
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
CID 110803893
1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807420
1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110805906
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 110806569
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 110806584
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(2,5-dimethoxyphenyl)ethanone
CID 110800516

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone (CID 110806586) is 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone is COc1cc(C)c(CC(=O)N2CCCN(C(=O)C3CC3)CC2)cc1C.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone?
The InChIKey is CFFBZKLOVMTZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14-12-18(25-3)15(2)11-17(14)13-19(23)21-7-4-8-22(10-9-21)20(24)16-5-6-16/h11-12,16H,4-10,13H2,1-3H3.
What are the key properties of 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone?
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone has a molecular weight of 344.46 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 110806586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).