[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate

C16H16N2O2 — CID 10084390

IUPAC[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate
SMILESCCCC(=O)O/N=C(\c1ccccc1)c1ccccn1
InChIInChI=1S/C16H16N2O2/c1-2-8-15(19)20-18-16(13-9-4-3-5-10-13)14-11-6-7-12-17-14/h3-7,9-12H,2,8H2,1H3/b18-16+
InChIKeyPKURORSESYSGGY-FBMGVBCBSA-N
MW268.32 g/mol
LogP3.18
Rot. Bonds5

About [(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate

[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate (PubChem CID 10084390) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is [(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate.

Molecular Properties

Compound Name[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate
PubChem CID10084390
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate
SMILESCCCC(=O)O/N=C(\c1ccccc1)c1ccccn1
InChIInChI=1S/C16H16N2O2/c1-2-8-15(19)20-18-16(13-9-4-3-5-10-13)14-11-6-7-12-17-14/h3-7,9-12H,2,8H2,1H3/b18-16+
InChIKeyPKURORSESYSGGY-FBMGVBCBSA-N
XLogP3.18
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-(benzhydrylideneamino) 4-O-[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanedioate
CID 59685826
[(Z)-[phenyl(pyridin-2-yl)methylidene]amino] N-octylcarbamate
CID 19918393
[(Z)-[phenyl(pyridin-2-yl)methylidene]amino] 4-fluorobenzoate
CID 6896284
ethyl N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 6022033
methyl N-[[phenyl(pyridin-2-yl)methylidene]amino]carbamate
CID 5103078
(Z)-1-phenyl-N-phenylmethoxy-1-pyridin-2-ylmethanimine
CID 87293171
N,N-diethyl-2-[[phenyl(pyridin-2-yl)methylidene]amino]oxyethanamine
CID 26478
1-hydroxy-1-pyridin-2-ylhex-1-en-3-one
CID 75107546
[[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate
CID 2234799
(NZ)-N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine
CID 135427108
3,4,5-triethoxy-N-[[phenyl(pyridin-2-yl)methylidene]amino]benzamide
CID 4059850
[(E)-[phenyl(pyridin-2-yl)methylidene]amino] N-(3-chlorophenyl)carbamate
CID 5340619

Frequently Asked Questions

What is the IUPAC name of [(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate?
The IUPAC name of [(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate (CID 10084390) is [(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate.
What is the SMILES notation for [(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate?
The canonical SMILES for [(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate is CCCC(=O)O/N=C(\c1ccccc1)c1ccccn1.
What is the InChIKey of [(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate?
The InChIKey is PKURORSESYSGGY-FBMGVBCBSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-2-8-15(19)20-18-16(13-9-4-3-5-10-13)14-11-6-7-12-17-14/h3-7,9-12H,2,8H2,1H3/b18-16+.
What are the key properties of [(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate?
[(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate has a molecular weight of 268.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[phenyl(pyridin-2-yl)methylidene]amino] butanoate is sourced from PubChem (CID 10084390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).