1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one

C15H22N2O3 — CID 110908640

IUPAC1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one
SMILESCc1ccccc1OCC(O)CN1CCNC(=O)CC1
InChIInChI=1S/C15H22N2O3/c1-12-4-2-3-5-14(12)20-11-13(18)10-17-8-6-15(19)16-7-9-17/h2-5,13,18H,6-11H2,1H3,(H,16,19)
InChIKeyXJUCPEKFAUFJBI-UHFFFAOYSA-N
MW278.35 g/mol
LogP0.56
Rot. Bonds5

About 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one

1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one (PubChem CID 110908640) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one
PubChem CID110908640
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one
SMILESCc1ccccc1OCC(O)CN1CCNC(=O)CC1
InChIInChI=1S/C15H22N2O3/c1-12-4-2-3-5-14(12)20-11-13(18)10-17-8-6-15(19)16-7-9-17/h2-5,13,18H,6-11H2,1H3,(H,16,19)
InChIKeyXJUCPEKFAUFJBI-UHFFFAOYSA-N
XLogP0.56
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[2-hydroxy-3-(5-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 63003932
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]-1,4-diazepan-5-one
CID 75504368
1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]-1,4-diazepan-5-one
CID 110932805
(2R)-1-(2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 1149958
1-[2-hydroxy-3-(2-methylphenoxy)propyl]piperidin-4-ol
CID 110877353
(2S)-1-(2-methylphenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 769296
4-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperazin-2-one
CID 18081715
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 3747865
1-(2-methylphenoxy)-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propan-2-ol
CID 21465447

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one (CID 110908640) is 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one is Cc1ccccc1OCC(O)CN1CCNC(=O)CC1.
What is the InChIKey of 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one?
The InChIKey is XJUCPEKFAUFJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-12-4-2-3-5-14(12)20-11-13(18)10-17-8-6-15(19)16-7-9-17/h2-5,13,18H,6-11H2,1H3,(H,16,19).
What are the key properties of 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one?
1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one has a molecular weight of 278.35 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(2-methylphenoxy)propyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110908640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).