N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide

C18H21N3O2 — CID 6035218

IUPACN-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide
SMILESCC(C)CCOc1ccc(/C=N/NC(=O)c2ccncc2)cc1
InChIInChI=1S/C18H21N3O2/c1-14(2)9-12-23-17-5-3-15(4-6-17)13-20-21-18(22)16-7-10-19-11-8-16/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,21,22)/b20-13+
InChIKeyZOKGGCVEGSOKCC-DEDYPNTBSA-N
MW311.39 g/mol
LogP3.27
Rot. Bonds7

About N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide (PubChem CID 6035218) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide
PubChem CID6035218
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC NameN-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide
SMILESCC(C)CCOc1ccc(/C=N/NC(=O)c2ccncc2)cc1
InChIInChI=1S/C18H21N3O2/c1-14(2)9-12-23-17-5-3-15(4-6-17)13-20-21-18(22)16-7-10-19-11-8-16/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,21,22)/b20-13+
InChIKeyZOKGGCVEGSOKCC-DEDYPNTBSA-N
XLogP3.27
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide (CID 6035218) is N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide is CC(C)CCOc1ccc(/C=N/NC(=O)c2ccncc2)cc1.
What is the InChIKey of N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is ZOKGGCVEGSOKCC-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-14(2)9-12-23-17-5-3-15(4-6-17)13-20-21-18(22)16-7-10-19-11-8-16/h3-8,10-11,13-14H,9,12H2,1-2H3,(H,21,22)/b20-13+.
What are the key properties of N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide?
N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 311.39 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 6035218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).