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

C20H28N2O2 — CID 110806605

IUPAC1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(CC(=O)N2CCCN(C(=O)C3CC3)CC2)cc1C
InChIInChI=1S/C20H28N2O2/c1-14-11-16(3)18(12-15(14)2)13-19(23)21-7-4-8-22(10-9-21)20(24)17-5-6-17/h11-12,17H,4-10,13H2,1-3H3
InChIKeyNYDCIRJSIUGHKL-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.63
Rot. Bonds3

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

1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone (PubChem CID 110806605) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
PubChem CID110806605
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
SMILESCc1cc(C)c(CC(=O)N2CCCN(C(=O)C3CC3)CC2)cc1C
InChIInChI=1S/C20H28N2O2/c1-14-11-16(3)18(12-15(14)2)13-19(23)21-7-4-8-22(10-9-21)20(24)17-5-6-17/h11-12,17H,4-10,13H2,1-3H3
InChIKeyNYDCIRJSIUGHKL-UHFFFAOYSA-N
XLogP2.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
CID 110803893
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 110806586
1-pyrrolidin-1-yl-2-(2,4,5-trimethylphenyl)ethanone
CID 110769594
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)piperazin-1-yl]-2-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 110800533
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 110809402
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110800562
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)-1,4-diazepan-1-yl]-2-(2,4,6-trimethylphenyl)ethanone
CID 110809409
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110801706

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone?
The IUPAC name of 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone (CID 110806605) is 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone.
What is the SMILES notation for 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone?
The canonical SMILES for 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone is Cc1cc(C)c(CC(=O)N2CCCN(C(=O)C3CC3)CC2)cc1C.
What is the InChIKey of 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone?
The InChIKey is NYDCIRJSIUGHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-14-11-16(3)18(12-15(14)2)13-19(23)21-7-4-8-22(10-9-21)20(24)17-5-6-17/h11-12,17H,4-10,13H2,1-3H3.
What are the key properties of 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone?
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone has a molecular weight of 328.46 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone is sourced from PubChem (CID 110806605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).