2-[(2-amino-3-pyridinyl)methylideneamino]-N-[3-[[2-[(2-amino-3-pyridinyl)methylideneamino]benzoyl]amino]propyl]benzamide

C29H28N8O2 — CID 11179938

IUPAC2-[(2-amino-3-pyridinyl)methylideneamino]-N-[3-[[2-[(2-amino-3-pyridinyl)methylideneamino]benzoyl]amino]propyl]benzamide
SMILESNc1ncccc1/C=N/c1ccccc1C(=O)NCCCNC(=O)c1ccccc1/N=C/c1cccnc1N
InChIInChI=1S/C29H28N8O2/c30-26-20(8-5-14-32-26)18-36-24-12-3-1-10-22(24)28(38)34-16-7-17-35-29(39)23-11-2-4-13-25(23)37-19-21-9-6-15-33-27(21)31/h1-6,8-15,18-19H,7,16-17H2,(H2,30,32)(H2,31,33)(H,34,38)(H,35,39)/b36-18+,37-19+
InChIKeyUGLKDKDJJUXXQM-AKNMSSKMSA-N
MW520.60 g/mol
LogP3.69
Rot. Bonds10

About 2-[(2-amino-3-pyridinyl)methylideneamino]-N-[3-[[2-[(2-amino-3-pyridinyl)methylideneamino]benzoyl]amino]propyl]benzamide

2-[(2-amino-3-pyridinyl)methylideneamino]-N-[3-[[2-[(2-amino-3-pyridinyl)methylideneamino]benzoyl]amino]propyl]benzamide (PubChem CID 11179938) has the molecular formula C29H28N8O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 2-[(2-amino-3-pyridinyl)methylideneamino]-N-[3-[[2-[(2-amino-3-pyridinyl)methylideneamino]benzoyl]amino]propyl]benzamide.

Molecular Properties

Compound Name2-[(2-amino-3-pyridinyl)methylideneamino]-N-[3-[[2-[(2-amino-3-pyridinyl)methylideneamino]benzoyl]amino]propyl]benzamide
PubChem CID11179938
Molecular FormulaC29H28N8O2
Molecular Weight520.60 g/mol
Exact Mass520.23
IUPAC Name2-[(2-amino-3-pyridinyl)methylideneamino]-N-[3-[[2-[(2-amino-3-pyridinyl)methylideneamino]benzoyl]amino]propyl]benzamide
SMILESNc1ncccc1/C=N/c1ccccc1C(=O)NCCCNC(=O)c1ccccc1/N=C/c1cccnc1N
InChIInChI=1S/C29H28N8O2/c30-26-20(8-5-14-32-26)18-36-24-12-3-1-10-22(24)28(38)34-16-7-17-35-29(39)23-11-2-4-13-25(23)37-19-21-9-6-15-33-27(21)31/h1-6,8-15,18-19H,7,16-17H2,(H2,30,32)(H2,31,33)(H,34,38)(H,35,39)/b36-18+,37-19+
InChIKeyUGLKDKDJJUXXQM-AKNMSSKMSA-N
XLogP3.69
TPSA160.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-pyridinyl)methylideneamino]-N-[3-[[2-[(2-amino-3-pyridinyl)methylideneamino]benzoyl]amino]propyl]benzamide?
The IUPAC name of 2-[(2-amino-3-pyridinyl)methylideneamino]-N-[3-[[2-[(2-amino-3-pyridinyl)methylideneamino]benzoyl]amino]propyl]benzamide (CID 11179938) is 2-[(2-amino-3-pyridinyl)methylideneamino]-N-[3-[[2-[(2-amino-3-pyridinyl)methylideneamino]benzoyl]amino]propyl]benzamide.
What is the SMILES notation for 2-[(2-amino-3-pyridinyl)methylideneamino]-N-[3-[[2-[(2-amino-3-pyridinyl)methylideneamino]benzoyl]amino]propyl]benzamide?
The canonical SMILES for 2-[(2-amino-3-pyridinyl)methylideneamino]-N-[3-[[2-[(2-amino-3-pyridinyl)methylideneamino]benzoyl]amino]propyl]benzamide is Nc1ncccc1/C=N/c1ccccc1C(=O)NCCCNC(=O)c1ccccc1/N=C/c1cccnc1N.
What is the InChIKey of 2-[(2-amino-3-pyridinyl)methylideneamino]-N-[3-[[2-[(2-amino-3-pyridinyl)methylideneamino]benzoyl]amino]propyl]benzamide?
The InChIKey is UGLKDKDJJUXXQM-AKNMSSKMSA-N. The full InChI is InChI=1S/C29H28N8O2/c30-26-20(8-5-14-32-26)18-36-24-12-3-1-10-22(24)28(38)34-16-7-17-35-29(39)23-11-2-4-13-25(23)37-19-21-9-6-15-33-27(21)31/h1-6,8-15,18-19H,7,16-17H2,(H2,30,32)(H2,31,33)(H,34,38)(H,35,39)/b36-18+,37-19+.
What are the key properties of 2-[(2-amino-3-pyridinyl)methylideneamino]-N-[3-[[2-[(2-amino-3-pyridinyl)methylideneamino]benzoyl]amino]propyl]benzamide?
2-[(2-amino-3-pyridinyl)methylideneamino]-N-[3-[[2-[(2-amino-3-pyridinyl)methylideneamino]benzoyl]amino]propyl]benzamide has a molecular weight of 520.60 g/mol, XLogP of 3.69, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-pyridinyl)methylideneamino]-N-[3-[[2-[(2-amino-3-pyridinyl)methylideneamino]benzoyl]amino]propyl]benzamide is sourced from PubChem (CID 11179938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).