2-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

C23H27N7O2 — CID 4525502

IUPAC2-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1OC
InChIInChI=1S/C23H27N7O2/c1-31-19-12-11-17(15-20(19)32-2)16-24-29-22-26-21(25-18-9-5-3-6-10-18)27-23(28-22)30-13-7-4-8-14-30/h3,5-6,9-12,15-16H,4,7-8,13-14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyIZOFUPNVUOGQTP-UHFFFAOYSA-N
MW433.52 g/mol
LogP4.07
Rot. Bonds8

About 2-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

2-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 4525502) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID4525502
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name2-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1OC
InChIInChI=1S/C23H27N7O2/c1-31-19-12-11-17(15-20(19)32-2)16-24-29-22-26-21(25-18-9-5-3-6-10-18)27-23(28-22)30-13-7-4-8-14-30/h3,5-6,9-12,15-16H,4,7-8,13-14H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyIZOFUPNVUOGQTP-UHFFFAOYSA-N
XLogP4.07
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine (CID 4525502) is 2-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is COc1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1OC.
What is the InChIKey of 2-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is IZOFUPNVUOGQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-31-19-12-11-17(15-20(19)32-2)16-24-29-22-26-21(25-18-9-5-3-6-10-18)27-23(28-22)30-13-7-4-8-14-30/h3,5-6,9-12,15-16H,4,7-8,13-14H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 2-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine?
2-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 433.52 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3,4-dimethoxyphenyl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 4525502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).