1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one

C16H22N2O3 — CID 62046956

IUPAC1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one
SMILESCc1cccc(OCCCC(=O)N2CCNC(=O)CC2)c1
InChIInChI=1S/C16H22N2O3/c1-13-4-2-5-14(12-13)21-11-3-6-16(20)18-9-7-15(19)17-8-10-18/h2,4-5,12H,3,6-11H2,1H3,(H,17,19)
InChIKeyBSXFEPOMNVFYKX-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.50
Rot. Bonds5

About 1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one

1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one (PubChem CID 62046956) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one
PubChem CID62046956
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one
SMILESCc1cccc(OCCCC(=O)N2CCNC(=O)CC2)c1
InChIInChI=1S/C16H22N2O3/c1-13-4-2-5-14(12-13)21-11-3-6-16(20)18-9-7-15(19)17-8-10-18/h2,4-5,12H,3,6-11H2,1H3,(H,17,19)
InChIKeyBSXFEPOMNVFYKX-UHFFFAOYSA-N
XLogP1.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylphenoxy)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402035
1-[3-(3-methylphenoxy)propanoyl]piperidin-4-one
CID 24708517
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 18280286
2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-1-piperazin-1-ylethanone
CID 61018285
1-[3-(4-fluorophenoxy)propanoyl]-1,4-diazepan-5-one
CID 62045227
1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80678009
1-(4-aminopiperidin-1-yl)-5-(3-methylphenoxy)pentan-1-one
CID 119374179
1-[4-(methylamino)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119561175
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 112791503
2-[1-[4-(3-methylphenoxy)butanoyl]piperidin-4-yl]acetamide
CID 56813577
3-(3-methylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 65418099

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one (CID 62046956) is 1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one is Cc1cccc(OCCCC(=O)N2CCNC(=O)CC2)c1.
What is the InChIKey of 1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one?
The InChIKey is BSXFEPOMNVFYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-13-4-2-5-14(12-13)21-11-3-6-16(20)18-9-7-15(19)17-8-10-18/h2,4-5,12H,3,6-11H2,1H3,(H,17,19).
What are the key properties of 1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one?
1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one has a molecular weight of 290.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylphenoxy)butanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 62046956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).