4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one

C13H19N3O2 — CID 65360931

IUPAC4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one
SMILESNc1ccccc1C(O)CN1CCCNC(=O)C1
InChIInChI=1S/C13H19N3O2/c14-11-5-2-1-4-10(11)12(17)8-16-7-3-6-15-13(18)9-16/h1-2,4-5,12,17H,3,6-9,14H2,(H,15,18)
InChIKeyOEAFXQNTYHEXAY-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.12
Rot. Bonds3

About 4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one

4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one (PubChem CID 65360931) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one
PubChem CID65360931
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one
SMILESNc1ccccc1C(O)CN1CCCNC(=O)C1
InChIInChI=1S/C13H19N3O2/c14-11-5-2-1-4-10(11)12(17)8-16-7-3-6-15-13(18)9-16/h1-2,4-5,12,17H,3,6-9,14H2,(H,15,18)
InChIKeyOEAFXQNTYHEXAY-UHFFFAOYSA-N
XLogP0.12
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]piperazin-2-one
CID 34182694
1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone
CID 62266489
7-[2-(2-aminophenyl)-2-hydroxyethyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79092169
4-[2-(2,6-difluorophenyl)-2-hydroxyethyl]piperazin-2-one
CID 110897257
4-[2-(2-aminophenyl)-2-hydroxyethyl]-3-ethylpiperazin-2-one
CID 63600937
1-(2-aminophenyl)-2-[4-(dimethylamino)piperidin-1-yl]ethanol
CID 62265781
1-(2-aminophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanol
CID 62986854
4-[(4-aminophenyl)methyl]-1,4-diazepan-2-one
CID 65361416
methyl 2-methyl-3-(3-oxo-1,4-diazepan-1-yl)propanoate
CID 65366327
4-[(3-amino-4-hydroxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361460
4-[(2R)-2-hydroxypropyl]piperazin-2-one
CID 92979224
4-[2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-2-one
CID 65366231

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one (CID 65360931) is 4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one is Nc1ccccc1C(O)CN1CCCNC(=O)C1.
What is the InChIKey of 4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one?
The InChIKey is OEAFXQNTYHEXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-11-5-2-1-4-10(11)12(17)8-16-7-3-6-15-13(18)9-16/h1-2,4-5,12,17H,3,6-9,14H2,(H,15,18).
What are the key properties of 4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one?
4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one has a molecular weight of 249.31 g/mol, XLogP of 0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65360931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).