4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one

C14H20N2O3 — CID 102889538

IUPAC4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one
SMILESCC(O)c1ccc(N2CCCN(C)C(=O)C2)cc1O
InChIInChI=1S/C14H20N2O3/c1-10(17)12-5-4-11(8-13(12)18)16-7-3-6-15(2)14(19)9-16/h4-5,8,10,17-18H,3,6-7,9H2,1-2H3
InChIKeyPTFWJKQYDQSUCR-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.11
Rot. Bonds2

About 4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one

4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102889538) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102889538
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one
SMILESCC(O)c1ccc(N2CCCN(C)C(=O)C2)cc1O
InChIInChI=1S/C14H20N2O3/c1-10(17)12-5-4-11(8-13(12)18)16-7-3-6-15(2)14(19)9-16/h4-5,8,10,17-18H,3,6-7,9H2,1-2H3
InChIKeyPTFWJKQYDQSUCR-UHFFFAOYSA-N
XLogP1.11
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one (CID 102889538) is 4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one is CC(O)c1ccc(N2CCCN(C)C(=O)C2)cc1O.
What is the InChIKey of 4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is PTFWJKQYDQSUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(17)12-5-4-11(8-13(12)18)16-7-3-6-15(2)14(19)9-16/h4-5,8,10,17-18H,3,6-7,9H2,1-2H3.
What are the key properties of 4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one?
4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 264.33 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxy-4-(1-hydroxyethyl)phenyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102889538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).