1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one

C15H20N2O3 — CID 62045725

IUPAC1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one
SMILESCc1cccc(OCC(=O)N2CCNC(=O)CC2)c1C
InChIInChI=1S/C15H20N2O3/c1-11-4-3-5-13(12(11)2)20-10-15(19)17-8-6-14(18)16-7-9-17/h3-5H,6-10H2,1-2H3,(H,16,18)
InChIKeyFMEAUKNSAMWMNC-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.03
Rot. Bonds3

About 1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one

1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one (PubChem CID 62045725) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one
PubChem CID62045725
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one
SMILESCc1cccc(OCC(=O)N2CCNC(=O)CC2)c1C
InChIInChI=1S/C15H20N2O3/c1-11-4-3-5-13(12(11)2)20-10-15(19)17-8-6-14(18)16-7-9-17/h3-5H,6-10H2,1-2H3,(H,16,18)
InChIKeyFMEAUKNSAMWMNC-UHFFFAOYSA-N
XLogP1.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
1-(4-aminopiperidin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 82042517
2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 37387185
2-(2,3-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 934031
2-(2,3-dimethylphenoxy)-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55132312
1-(4-cyclopentylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 18456277
2-(2,3-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 138623960
3-ethoxy-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzonitrile
CID 56799844
butyl 4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 108568741
2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 108533699

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one (CID 62045725) is 1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one is Cc1cccc(OCC(=O)N2CCNC(=O)CC2)c1C.
What is the InChIKey of 1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one?
The InChIKey is FMEAUKNSAMWMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-4-3-5-13(12(11)2)20-10-15(19)17-8-6-14(18)16-7-9-17/h3-5H,6-10H2,1-2H3,(H,16,18).
What are the key properties of 1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one?
1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one has a molecular weight of 276.34 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 62045725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).