N-(aminomethylidene)-3-(methylamino)butanamide;3-phenylpyridine

C17H22N4O — CID 145462180

IUPACN-(aminomethylidene)-3-(methylamino)butanamide;3-phenylpyridine
SMILESCNC(C)CC(=O)/N=C/N.c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C11H9N.C6H13N3O/c1-2-5-10(6-3-1)11-7-4-8-12-9-11;1-5(8-2)3-6(10)9-4-7/h1-9H;4-5,8H,3H2,1-2H3,(H2,7,9,10)
InChIKeyXAMRMJNCSCPTKY-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.25
Rot. Bonds4

About N-(aminomethylidene)-3-(methylamino)butanamide;3-phenylpyridine

N-(aminomethylidene)-3-(methylamino)butanamide;3-phenylpyridine (PubChem CID 145462180) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is N-(aminomethylidene)-3-(methylamino)butanamide;3-phenylpyridine.

Molecular Properties

Compound NameN-(aminomethylidene)-3-(methylamino)butanamide;3-phenylpyridine
PubChem CID145462180
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC NameN-(aminomethylidene)-3-(methylamino)butanamide;3-phenylpyridine
SMILESCNC(C)CC(=O)/N=C/N.c1ccc(-c2cccnc2)cc1
InChIInChI=1S/C11H9N.C6H13N3O/c1-2-5-10(6-3-1)11-7-4-8-12-9-11;1-5(8-2)3-6(10)9-4-7/h1-9H;4-5,8H,3H2,1-2H3,(H2,7,9,10)
InChIKeyXAMRMJNCSCPTKY-UHFFFAOYSA-N
XLogP2.25
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(aminomethylidene)-3-(methylamino)butanamide;3-phenylpyridine?
The IUPAC name of N-(aminomethylidene)-3-(methylamino)butanamide;3-phenylpyridine (CID 145462180) is N-(aminomethylidene)-3-(methylamino)butanamide;3-phenylpyridine.
What is the SMILES notation for N-(aminomethylidene)-3-(methylamino)butanamide;3-phenylpyridine?
The canonical SMILES for N-(aminomethylidene)-3-(methylamino)butanamide;3-phenylpyridine is CNC(C)CC(=O)/N=C/N.c1ccc(-c2cccnc2)cc1.
What is the InChIKey of N-(aminomethylidene)-3-(methylamino)butanamide;3-phenylpyridine?
The InChIKey is XAMRMJNCSCPTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N.C6H13N3O/c1-2-5-10(6-3-1)11-7-4-8-12-9-11;1-5(8-2)3-6(10)9-4-7/h1-9H;4-5,8H,3H2,1-2H3,(H2,7,9,10).
What are the key properties of N-(aminomethylidene)-3-(methylamino)butanamide;3-phenylpyridine?
N-(aminomethylidene)-3-(methylamino)butanamide;3-phenylpyridine has a molecular weight of 298.39 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethylidene)-3-(methylamino)butanamide;3-phenylpyridine is sourced from PubChem (CID 145462180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).