3,4-diamino-N-[3-(2-cyclopropylidene-2-hydroxyethyl)phenyl]benzamide;ethane

C20H25N3O2 — CID 143165667

IUPAC3,4-diamino-N-[3-(2-cyclopropylidene-2-hydroxyethyl)phenyl]benzamide;ethane
SMILESCC.Nc1ccc(C(=O)Nc2cccc(CC(O)=C3CC3)c2)cc1N
InChIInChI=1S/C18H19N3O2.C2H6/c19-15-7-6-13(10-16(15)20)18(23)21-14-3-1-2-11(8-14)9-17(22)12-4-5-12;1-2/h1-3,6-8,10,22H,4-5,9,19-20H2,(H,21,23);1-2H3
InChIKeyNWHNBKNCAPCMLF-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.28
Rot. Bonds4

About 3,4-diamino-N-[3-(2-cyclopropylidene-2-hydroxyethyl)phenyl]benzamide;ethane

3,4-diamino-N-[3-(2-cyclopropylidene-2-hydroxyethyl)phenyl]benzamide;ethane (PubChem CID 143165667) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3,4-diamino-N-[3-(2-cyclopropylidene-2-hydroxyethyl)phenyl]benzamide;ethane.

Molecular Properties

Compound Name3,4-diamino-N-[3-(2-cyclopropylidene-2-hydroxyethyl)phenyl]benzamide;ethane
PubChem CID143165667
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3,4-diamino-N-[3-(2-cyclopropylidene-2-hydroxyethyl)phenyl]benzamide;ethane
SMILESCC.Nc1ccc(C(=O)Nc2cccc(CC(O)=C3CC3)c2)cc1N
InChIInChI=1S/C18H19N3O2.C2H6/c19-15-7-6-13(10-16(15)20)18(23)21-14-3-1-2-11(8-14)9-17(22)12-4-5-12;1-2/h1-3,6-8,10,22H,4-5,9,19-20H2,(H,21,23);1-2H3
InChIKeyNWHNBKNCAPCMLF-UHFFFAOYSA-N
XLogP4.28
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-N-[3-(2-cyclopropylidene-2-hydroxyethyl)phenyl]benzamide;ethane?
The IUPAC name of 3,4-diamino-N-[3-(2-cyclopropylidene-2-hydroxyethyl)phenyl]benzamide;ethane (CID 143165667) is 3,4-diamino-N-[3-(2-cyclopropylidene-2-hydroxyethyl)phenyl]benzamide;ethane.
What is the SMILES notation for 3,4-diamino-N-[3-(2-cyclopropylidene-2-hydroxyethyl)phenyl]benzamide;ethane?
The canonical SMILES for 3,4-diamino-N-[3-(2-cyclopropylidene-2-hydroxyethyl)phenyl]benzamide;ethane is CC.Nc1ccc(C(=O)Nc2cccc(CC(O)=C3CC3)c2)cc1N.
What is the InChIKey of 3,4-diamino-N-[3-(2-cyclopropylidene-2-hydroxyethyl)phenyl]benzamide;ethane?
The InChIKey is NWHNBKNCAPCMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2.C2H6/c19-15-7-6-13(10-16(15)20)18(23)21-14-3-1-2-11(8-14)9-17(22)12-4-5-12;1-2/h1-3,6-8,10,22H,4-5,9,19-20H2,(H,21,23);1-2H3.
What are the key properties of 3,4-diamino-N-[3-(2-cyclopropylidene-2-hydroxyethyl)phenyl]benzamide;ethane?
3,4-diamino-N-[3-(2-cyclopropylidene-2-hydroxyethyl)phenyl]benzamide;ethane has a molecular weight of 339.44 g/mol, XLogP of 4.28, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-N-[3-(2-cyclopropylidene-2-hydroxyethyl)phenyl]benzamide;ethane is sourced from PubChem (CID 143165667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).