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

C14H21N3O2 — CID 102888462

IUPAC4-[2-(3-aminophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(CC(O)c2cccc(N)c2)CC1=O
InChIInChI=1S/C14H21N3O2/c1-16-6-3-7-17(10-14(16)19)9-13(18)11-4-2-5-12(15)8-11/h2,4-5,8,13,18H,3,6-7,9-10,15H2,1H3
InChIKeyKFPJDDXAYPRKJH-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.47
Rot. Bonds3

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

4-[2-(3-aminophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102888462) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[2-(3-aminophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(3-aminophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102888462
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-[2-(3-aminophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(CC(O)c2cccc(N)c2)CC1=O
InChIInChI=1S/C14H21N3O2/c1-16-6-3-7-17(10-14(16)19)9-13(18)11-4-2-5-12(15)8-11/h2,4-5,8,13,18H,3,6-7,9-10,15H2,1H3
InChIKeyKFPJDDXAYPRKJH-UHFFFAOYSA-N
XLogP0.47
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(3-aminophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one (CID 102888462) is 4-[2-(3-aminophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(3-aminophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(3-aminophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(CC(O)c2cccc(N)c2)CC1=O.
What is the InChIKey of 4-[2-(3-aminophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is KFPJDDXAYPRKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-16-6-3-7-17(10-14(16)19)9-13(18)11-4-2-5-12(15)8-11/h2,4-5,8,13,18H,3,6-7,9-10,15H2,1H3.
What are the key properties of 4-[2-(3-aminophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one?
4-[2-(3-aminophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 263.34 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).