2-phenylacetic acid;N-(1-pyridin-4-ylethylideneamino)butanamide

C19H23N3O3 — CID 161253554

IUPAC2-phenylacetic acid;N-(1-pyridin-4-ylethylideneamino)butanamide
SMILESCCCC(=O)NN=C(C)c1ccncc1.O=C(O)Cc1ccccc1
InChIInChI=1S/C11H15N3O.C8H8O2/c1-3-4-11(15)14-13-9(2)10-5-7-12-8-6-10;9-8(10)6-7-4-2-1-3-5-7/h5-8H,3-4H2,1-2H3,(H,14,15);1-5H,6H2,(H,9,10)
InChIKeyVBPDVJXHJNSMHJ-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.04
Rot. Bonds6

About 2-phenylacetic acid;N-(1-pyridin-4-ylethylideneamino)butanamide

2-phenylacetic acid;N-(1-pyridin-4-ylethylideneamino)butanamide (PubChem CID 161253554) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-phenylacetic acid;N-(1-pyridin-4-ylethylideneamino)butanamide.

Molecular Properties

Compound Name2-phenylacetic acid;N-(1-pyridin-4-ylethylideneamino)butanamide
PubChem CID161253554
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name2-phenylacetic acid;N-(1-pyridin-4-ylethylideneamino)butanamide
SMILESCCCC(=O)NN=C(C)c1ccncc1.O=C(O)Cc1ccccc1
InChIInChI=1S/C11H15N3O.C8H8O2/c1-3-4-11(15)14-13-9(2)10-5-7-12-8-6-10;9-8(10)6-7-4-2-1-3-5-7/h5-8H,3-4H2,1-2H3,(H,14,15);1-5H,6H2,(H,9,10)
InChIKeyVBPDVJXHJNSMHJ-UHFFFAOYSA-N
XLogP3.04
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(Z)-1-pyridin-4-ylethylideneamino]nonanamide
CID 6373697
2-phenyl-N-[(E)-1-(4-propylphenyl)ethylideneamino]acetamide
CID 6262359
N-[(Z)-1-(4-ethylphenyl)ethylideneamino]-2-phenylacetamide
CID 6343025
2-phenyl-N-[(Z)-1-pyridin-3-ylethylideneamino]acetamide
CID 5414702
3-oxo-N-(1-pyridin-4-ylethylideneamino)butanamide
CID 54265002
N-(pentan-2-ylideneamino)-2-phenylacetamide
CID 4057395
N-[1-(4-bromophenyl)ethylideneamino]-2-phenylacetamide
CID 780756
trimethyl-[2-oxo-2-[2-(1-pyridin-4-ylethylidene)hydrazinyl]ethyl]azanium
CID 54047416
N,N'-bis(1-phenylethylideneamino)octanediamide
CID 4517497
N-[(Z)-1-(4-ethoxyphenyl)ethylideneamino]-2-phenylacetamide
CID 5399435
N-[(Z)-1-pyridin-4-ylethylideneamino]-2-thiophen-2-ylacetamide
CID 5393099
N-[2-oxo-2-[2-(1-phenylpropan-2-ylidene)hydrazinyl]ethyl]pyridine-4-carboxamide
CID 3412755

Frequently Asked Questions

What is the IUPAC name of 2-phenylacetic acid;N-(1-pyridin-4-ylethylideneamino)butanamide?
The IUPAC name of 2-phenylacetic acid;N-(1-pyridin-4-ylethylideneamino)butanamide (CID 161253554) is 2-phenylacetic acid;N-(1-pyridin-4-ylethylideneamino)butanamide.
What is the SMILES notation for 2-phenylacetic acid;N-(1-pyridin-4-ylethylideneamino)butanamide?
The canonical SMILES for 2-phenylacetic acid;N-(1-pyridin-4-ylethylideneamino)butanamide is CCCC(=O)NN=C(C)c1ccncc1.O=C(O)Cc1ccccc1.
What is the InChIKey of 2-phenylacetic acid;N-(1-pyridin-4-ylethylideneamino)butanamide?
The InChIKey is VBPDVJXHJNSMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O.C8H8O2/c1-3-4-11(15)14-13-9(2)10-5-7-12-8-6-10;9-8(10)6-7-4-2-1-3-5-7/h5-8H,3-4H2,1-2H3,(H,14,15);1-5H,6H2,(H,9,10).
What are the key properties of 2-phenylacetic acid;N-(1-pyridin-4-ylethylideneamino)butanamide?
2-phenylacetic acid;N-(1-pyridin-4-ylethylideneamino)butanamide has a molecular weight of 341.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylacetic acid;N-(1-pyridin-4-ylethylideneamino)butanamide is sourced from PubChem (CID 161253554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).