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

C16H24N2O3 — CID 110932805

IUPAC1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
SMILESCc1cc(C)cc(OCC(O)CN2CCNC(=O)CC2)c1
InChIInChI=1S/C16H24N2O3/c1-12-7-13(2)9-15(8-12)21-11-14(19)10-18-5-3-16(20)17-4-6-18/h7-9,14,19H,3-6,10-11H2,1-2H3,(H,17,20)
InChIKeyDFCWPAKCTXUIIT-UHFFFAOYSA-N
MW292.38 g/mol
LogP0.87
Rot. Bonds5

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

1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one (PubChem CID 110932805) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
PubChem CID110932805
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
SMILESCc1cc(C)cc(OCC(O)CN2CCNC(=O)CC2)c1
InChIInChI=1S/C16H24N2O3/c1-12-7-13(2)9-15(8-12)21-11-14(19)10-18-5-3-16(20)17-4-6-18/h7-9,14,19H,3-6,10-11H2,1-2H3,(H,17,20)
InChIKeyDFCWPAKCTXUIIT-UHFFFAOYSA-N
XLogP0.87
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
CID 75504368
1-(3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3386373
1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one
CID 110908640
(2R)-1-(1,4-diazepan-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 95067042
1-(3,5-dimethylphenoxy)-3-(4-propan-2-ylpiperazin-1-yl)propan-2-ol
CID 110887833
1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride
CID 21237844
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one
CID 110882982
1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one
CID 75520457
ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate
CID 82768810
2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 63003932
1-(3-methylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 3095128
4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-2-one
CID 2421334

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one (CID 110932805) is 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one is Cc1cc(C)cc(OCC(O)CN2CCNC(=O)CC2)c1.
What is the InChIKey of 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one?
The InChIKey is DFCWPAKCTXUIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12-7-13(2)9-15(8-12)21-11-14(19)10-18-5-3-16(20)17-4-6-18/h7-9,14,19H,3-6,10-11H2,1-2H3,(H,17,20).
What are the key properties of 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one?
1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one has a molecular weight of 292.38 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110932805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).