N-[(E)-[4-[3-(4-butyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide

C22H26N6O2 — CID 90677387

IUPACN-[(E)-[4-[3-(4-butyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide
SMILESCCCCc1cn(CCCOc2ccc(/C=N/NC(=O)c3ccncc3)cc2)nn1
InChIInChI=1S/C22H26N6O2/c1-2-3-5-20-17-28(27-25-20)14-4-15-30-21-8-6-18(7-9-21)16-24-26-22(29)19-10-12-23-13-11-19/h6-13,16-17H,2-5,14-15H2,1H3,(H,26,29)/b24-16+
InChIKeyRICXJYGZAJNMER-LFVJCYFKSA-N
MW406.49 g/mol
LogP3.25
Rot. Bonds11

About N-[(E)-[4-[3-(4-butyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[4-[3-(4-butyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide (PubChem CID 90677387) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[(E)-[4-[3-(4-butyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-[3-(4-butyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide
PubChem CID90677387
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC NameN-[(E)-[4-[3-(4-butyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide
SMILESCCCCc1cn(CCCOc2ccc(/C=N/NC(=O)c3ccncc3)cc2)nn1
InChIInChI=1S/C22H26N6O2/c1-2-3-5-20-17-28(27-25-20)14-4-15-30-21-8-6-18(7-9-21)16-24-26-22(29)19-10-12-23-13-11-19/h6-13,16-17H,2-5,14-15H2,1H3,(H,26,29)/b24-16+
InChIKeyRICXJYGZAJNMER-LFVJCYFKSA-N
XLogP3.25
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[(E)-[4-[3-(4-butyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[4-[3-(4-butyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide (CID 90677387) is N-[(E)-[4-[3-(4-butyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[4-[3-(4-butyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[4-[3-(4-butyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide is CCCCc1cn(CCCOc2ccc(/C=N/NC(=O)c3ccncc3)cc2)nn1.
What is the InChIKey of N-[(E)-[4-[3-(4-butyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is RICXJYGZAJNMER-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-2-3-5-20-17-28(27-25-20)14-4-15-30-21-8-6-18(7-9-21)16-24-26-22(29)19-10-12-23-13-11-19/h6-13,16-17H,2-5,14-15H2,1H3,(H,26,29)/b24-16+.
What are the key properties of N-[(E)-[4-[3-(4-butyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide?
N-[(E)-[4-[3-(4-butyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[3-(4-butyltriazol-1-yl)propoxy]phenyl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 90677387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).