1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one

C13H18N2O2 — CID 113365948

IUPAC1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one
SMILESO=C1CNCCCN1Cc1ccc(CO)cc1
InChIInChI=1S/C13H18N2O2/c16-10-12-4-2-11(3-5-12)9-15-7-1-6-14-8-13(15)17/h2-5,14,16H,1,6-10H2
InChIKeyIUQMVXJDGLGTBZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.50
Rot. Bonds3

About 1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one

1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one (PubChem CID 113365948) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one
PubChem CID113365948
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one
SMILESO=C1CNCCCN1Cc1ccc(CO)cc1
InChIInChI=1S/C13H18N2O2/c16-10-12-4-2-11(3-5-12)9-15-7-1-6-14-8-13(15)17/h2-5,14,16H,1,6-10H2
InChIKeyIUQMVXJDGLGTBZ-UHFFFAOYSA-N
XLogP0.50
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide
CID 65362067
1-[(3,4-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 82930342
1-(pyridin-4-ylmethyl)-1,4-diazocan-2-one
CID 117016152
1-[(3,5-difluorophenyl)methyl]-1,4-diazepan-2-one
CID 105407900
1-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-2-one
CID 65362060
ethane;1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 142142989
3-[(2-oxo-1,4-diazepan-1-yl)methyl]benzamide
CID 65362431
1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-2-one
CID 65362122
1-(quinolin-6-ylmethyl)-1,4-diazepan-2-one
CID 65362005
1-[(4-fluorophenyl)methyl]piperazin-2-one;2,2,2-trifluoroacetic acid
CID 171923482
2-methoxy-4-[(2-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 106793389
1-[(4-bromo-2-chlorophenyl)methyl]-1,4-diazepan-2-one
CID 113471437

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one?
The IUPAC name of 1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one (CID 113365948) is 1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one is O=C1CNCCCN1Cc1ccc(CO)cc1.
What is the InChIKey of 1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one?
The InChIKey is IUQMVXJDGLGTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-10-12-4-2-11(3-5-12)9-15-7-1-6-14-8-13(15)17/h2-5,14,16H,1,6-10H2.
What are the key properties of 1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one?
1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one has a molecular weight of 234.30 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(hydroxymethyl)phenyl]methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 113365948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).