N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide

C18H22N3O+ — CID 2321367

IUPACN-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESCC(C)(C)c1ccc(C=NNC(=O)C[n+]2ccccc2)cc1
InChIInChI=1S/C18H21N3O/c1-18(2,3)16-9-7-15(8-10-16)13-19-20-17(22)14-21-11-5-4-6-12-21/h4-13H,14H2,1-3H3/p+1
InChIKeyWGADIFJWDOVZFN-UHFFFAOYSA-O
MW296.39 g/mol
LogP2.42
Rot. Bonds4

About N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide

N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide (PubChem CID 2321367) has the molecular formula C18H22N3O+ and a molecular weight of 296.39 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
PubChem CID2321367
Molecular FormulaC18H22N3O+
Molecular Weight296.39 g/mol
Exact Mass296.18
IUPAC NameN-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESCC(C)(C)c1ccc(C=NNC(=O)C[n+]2ccccc2)cc1
InChIInChI=1S/C18H21N3O/c1-18(2,3)16-9-7-15(8-10-16)13-19-20-17(22)14-21-11-5-4-6-12-21/h4-13H,14H2,1-3H3/p+1
InChIKeyWGADIFJWDOVZFN-UHFFFAOYSA-O
XLogP2.42
TPSA45.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
CID 132933007
2-pyridin-1-ium-1-yl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6132610
2-pyridin-1-ium-1-yl-N-[(E)-thiophen-3-ylmethylideneamino]acetamide
CID 15703176
N-[(3-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 4506404
N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 136886967
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
CID 146022648
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 146021692
2-(4-tert-butylphenoxy)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 19173269
N-[(E)-(4-tert-butylphenyl)methylideneamino]nonanamide
CID 6012632
2-(4-bromophenyl)-N-[(4-tert-butylphenyl)methylideneamino]acetamide
CID 3426300
2-(4-tert-butylphenoxy)-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]acetamide
CID 6901085
N'-[(4-tert-butylphenyl)methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5014358

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The IUPAC name of N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide (CID 2321367) is N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide is CC(C)(C)c1ccc(C=NNC(=O)C[n+]2ccccc2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The InChIKey is WGADIFJWDOVZFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O/c1-18(2,3)16-9-7-15(8-10-16)13-19-20-17(22)14-21-11-5-4-6-12-21/h4-13H,14H2,1-3H3/p+1.
What are the key properties of N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 296.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide is sourced from PubChem (CID 2321367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).