1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone

C21H30N2O3 — CID 110807177

IUPAC1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(CC(=O)N2CCCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C21H30N2O3/c1-16(2)18-8-6-17(7-9-18)15-20(24)22-10-4-11-23(13-12-22)21(25)19-5-3-14-26-19/h6-9,16,19H,3-5,10-15H2,1-2H3
InChIKeySHEBVTBXGWBIQH-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.59
Rot. Bonds4

About 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone

1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone (PubChem CID 110807177) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone
PubChem CID110807177
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone
SMILESCC(C)c1ccc(CC(=O)N2CCCN(C(=O)C3CCCO3)CC2)cc1
InChIInChI=1S/C21H30N2O3/c1-16(2)18-8-6-17(7-9-18)15-20(24)22-10-4-11-23(13-12-22)21(25)19-5-3-14-26-19/h6-9,16,19H,3-5,10-15H2,1-2H3
InChIKeySHEBVTBXGWBIQH-UHFFFAOYSA-N
XLogP2.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797537
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110797536
2-(4-tert-butylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801219
2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110807199
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110807200
2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801246
2-(3-fluorophenyl)-1-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124505549
2-(2-chlorophenyl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110797575
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 51947513
[4-(2-methoxy-4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 110807146
oxolan-2-yl-[4-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 78787878
3-(4-ethylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 110366006

Frequently Asked Questions

What is the IUPAC name of 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone (CID 110807177) is 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone is CC(C)c1ccc(CC(=O)N2CCCN(C(=O)C3CCCO3)CC2)cc1.
What is the InChIKey of 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
The InChIKey is SHEBVTBXGWBIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-16(2)18-8-6-17(7-9-18)15-20(24)22-10-4-11-23(13-12-22)21(25)19-5-3-14-26-19/h6-9,16,19H,3-5,10-15H2,1-2H3.
What are the key properties of 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone?
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone has a molecular weight of 358.48 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 110807177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).