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

C15H21ClN2O3 — CID 75504368

IUPAC1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
SMILESCc1ccc(Cl)c(OCC(O)CN2CCNC(=O)CC2)c1
InChIInChI=1S/C15H21ClN2O3/c1-11-2-3-13(16)14(8-11)21-10-12(19)9-18-6-4-15(20)17-5-7-18/h2-3,8,12,19H,4-7,9-10H2,1H3,(H,17,20)
InChIKeyYDGYNLQQZCHDDF-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.21
Rot. Bonds5

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

1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one (PubChem CID 75504368) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
PubChem CID75504368
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
SMILESCc1ccc(Cl)c(OCC(O)CN2CCNC(=O)CC2)c1
InChIInChI=1S/C15H21ClN2O3/c1-11-2-3-13(16)14(8-11)21-10-12(19)9-18-6-4-15(20)17-5-7-18/h2-3,8,12,19H,4-7,9-10H2,1H3,(H,17,20)
InChIKeyYDGYNLQQZCHDDF-UHFFFAOYSA-N
XLogP1.21
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one
CID 110908640
1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
CID 110932805
1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one
CID 56704005
1-(2-hydroxy-3-naphthalen-1-yloxypropyl)-1,4-diazepan-5-one
CID 110882982
(3R,4S)-1-[(2R)-3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-4-methylpiperidin-3-ol
CID 100895072
1-[2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-1,4-diazepan-5-one
CID 75520457
2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 63003932
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
1-[[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]methyl]-1,4-diazepan-5-one
CID 45241027
1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-N-methylpiperidine-3-carboxamide
CID 75521225
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215
ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate
CID 82768810

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one (CID 75504368) is 1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one is Cc1ccc(Cl)c(OCC(O)CN2CCNC(=O)CC2)c1.
What is the InChIKey of 1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one?
The InChIKey is YDGYNLQQZCHDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-11-2-3-13(16)14(8-11)21-10-12(19)9-18-6-4-15(20)17-5-7-18/h2-3,8,12,19H,4-7,9-10H2,1H3,(H,17,20).
What are the key properties of 1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one?
1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one has a molecular weight of 312.80 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-5-methylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one is sourced from PubChem (CID 75504368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).