3-N,3-N-dihydroxy-1-N,1-N-dioxido-4-[2-(2-phenylethyl)phenyl]benzene-1,3-diamine

C20H18N2O4-2 — CID 163118665

IUPAC3-N,3-N-dihydroxy-1-N,1-N-dioxido-4-[2-(2-phenylethyl)phenyl]benzene-1,3-diamine
SMILES[O-]N([O-])c1ccc(-c2ccccc2CCc2ccccc2)c(N(O)O)c1
InChIInChI=1S/C20H18N2O4/c23-21(24)17-12-13-19(20(14-17)22(25)26)18-9-5-4-8-16(18)11-10-15-6-2-1-3-7-15/h1-9,12-14,25-26H,10-11H2/q-2
InChIKeyBKOYLNCFVMWMGZ-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.53
Rot. Bonds6

About 3-N,3-N-dihydroxy-1-N,1-N-dioxido-4-[2-(2-phenylethyl)phenyl]benzene-1,3-diamine

3-N,3-N-dihydroxy-1-N,1-N-dioxido-4-[2-(2-phenylethyl)phenyl]benzene-1,3-diamine (PubChem CID 163118665) has the molecular formula C20H18N2O4-2 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-N,3-N-dihydroxy-1-N,1-N-dioxido-4-[2-(2-phenylethyl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-dihydroxy-1-N,1-N-dioxido-4-[2-(2-phenylethyl)phenyl]benzene-1,3-diamine
PubChem CID163118665
Molecular FormulaC20H18N2O4-2
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name3-N,3-N-dihydroxy-1-N,1-N-dioxido-4-[2-(2-phenylethyl)phenyl]benzene-1,3-diamine
SMILES[O-]N([O-])c1ccc(-c2ccccc2CCc2ccccc2)c(N(O)O)c1
InChIInChI=1S/C20H18N2O4/c23-21(24)17-12-13-19(20(14-17)22(25)26)18-9-5-4-8-16(18)11-10-15-6-2-1-3-7-15/h1-9,12-14,25-26H,10-11H2/q-2
InChIKeyBKOYLNCFVMWMGZ-UHFFFAOYSA-N
XLogP4.53
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dihydroxy-1-N,1-N-dioxido-4-[2-(2-phenylethyl)phenyl]benzene-1,3-diamine?
The IUPAC name of 3-N,3-N-dihydroxy-1-N,1-N-dioxido-4-[2-(2-phenylethyl)phenyl]benzene-1,3-diamine (CID 163118665) is 3-N,3-N-dihydroxy-1-N,1-N-dioxido-4-[2-(2-phenylethyl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-dihydroxy-1-N,1-N-dioxido-4-[2-(2-phenylethyl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-dihydroxy-1-N,1-N-dioxido-4-[2-(2-phenylethyl)phenyl]benzene-1,3-diamine is [O-]N([O-])c1ccc(-c2ccccc2CCc2ccccc2)c(N(O)O)c1.
What is the InChIKey of 3-N,3-N-dihydroxy-1-N,1-N-dioxido-4-[2-(2-phenylethyl)phenyl]benzene-1,3-diamine?
The InChIKey is BKOYLNCFVMWMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c23-21(24)17-12-13-19(20(14-17)22(25)26)18-9-5-4-8-16(18)11-10-15-6-2-1-3-7-15/h1-9,12-14,25-26H,10-11H2/q-2.
What are the key properties of 3-N,3-N-dihydroxy-1-N,1-N-dioxido-4-[2-(2-phenylethyl)phenyl]benzene-1,3-diamine?
3-N,3-N-dihydroxy-1-N,1-N-dioxido-4-[2-(2-phenylethyl)phenyl]benzene-1,3-diamine has a molecular weight of 350.37 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dihydroxy-1-N,1-N-dioxido-4-[2-(2-phenylethyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 163118665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).