3-amino-3-(4-aminophenyl)-2-(N'-pyridin-2-ylcarbamimidoyl)prop-2-enamide

C15H16N6O — CID 174091449

IUPAC3-amino-3-(4-aminophenyl)-2-(N'-pyridin-2-ylcarbamimidoyl)prop-2-enamide
SMILESNC(=O)C(C(N)=Nc1ccccn1)=C(N)c1ccc(N)cc1
InChIInChI=1S/C15H16N6O/c16-10-6-4-9(5-7-10)13(17)12(15(19)22)14(18)21-11-3-1-2-8-20-11/h1-8H,16-17H2,(H2,19,22)(H2,18,20,21)
InChIKeyASWPUDAKXOGIDK-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.51
Rot. Bonds4

About 3-amino-3-(4-aminophenyl)-2-(N'-pyridin-2-ylcarbamimidoyl)prop-2-enamide

3-amino-3-(4-aminophenyl)-2-(N'-pyridin-2-ylcarbamimidoyl)prop-2-enamide (PubChem CID 174091449) has the molecular formula C15H16N6O and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-amino-3-(4-aminophenyl)-2-(N'-pyridin-2-ylcarbamimidoyl)prop-2-enamide.

Molecular Properties

Compound Name3-amino-3-(4-aminophenyl)-2-(N'-pyridin-2-ylcarbamimidoyl)prop-2-enamide
PubChem CID174091449
Molecular FormulaC15H16N6O
Molecular Weight296.33 g/mol
Exact Mass296.14
IUPAC Name3-amino-3-(4-aminophenyl)-2-(N'-pyridin-2-ylcarbamimidoyl)prop-2-enamide
SMILESNC(=O)C(C(N)=Nc1ccccn1)=C(N)c1ccc(N)cc1
InChIInChI=1S/C15H16N6O/c16-10-6-4-9(5-7-10)13(17)12(15(19)22)14(18)21-11-3-1-2-8-20-11/h1-8H,16-17H2,(H2,19,22)(H2,18,20,21)
InChIKeyASWPUDAKXOGIDK-UHFFFAOYSA-N
XLogP0.51
TPSA146.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-aminophenyl)-2-(N'-pyridin-2-ylcarbamimidoyl)prop-2-enamide?
The IUPAC name of 3-amino-3-(4-aminophenyl)-2-(N'-pyridin-2-ylcarbamimidoyl)prop-2-enamide (CID 174091449) is 3-amino-3-(4-aminophenyl)-2-(N'-pyridin-2-ylcarbamimidoyl)prop-2-enamide.
What is the SMILES notation for 3-amino-3-(4-aminophenyl)-2-(N'-pyridin-2-ylcarbamimidoyl)prop-2-enamide?
The canonical SMILES for 3-amino-3-(4-aminophenyl)-2-(N'-pyridin-2-ylcarbamimidoyl)prop-2-enamide is NC(=O)C(C(N)=Nc1ccccn1)=C(N)c1ccc(N)cc1.
What is the InChIKey of 3-amino-3-(4-aminophenyl)-2-(N'-pyridin-2-ylcarbamimidoyl)prop-2-enamide?
The InChIKey is ASWPUDAKXOGIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O/c16-10-6-4-9(5-7-10)13(17)12(15(19)22)14(18)21-11-3-1-2-8-20-11/h1-8H,16-17H2,(H2,19,22)(H2,18,20,21).
What are the key properties of 3-amino-3-(4-aminophenyl)-2-(N'-pyridin-2-ylcarbamimidoyl)prop-2-enamide?
3-amino-3-(4-aminophenyl)-2-(N'-pyridin-2-ylcarbamimidoyl)prop-2-enamide has a molecular weight of 296.33 g/mol, XLogP of 0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-aminophenyl)-2-(N'-pyridin-2-ylcarbamimidoyl)prop-2-enamide is sourced from PubChem (CID 174091449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).