[(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate

C16H16N2O2 — CID 143301176

IUPAC[(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate
SMILESC/C=C\COC(=O)c1cccc(Nc2ccncc2)c1
InChIInChI=1S/C16H16N2O2/c1-2-3-11-20-16(19)13-5-4-6-15(12-13)18-14-7-9-17-10-8-14/h2-10,12H,11H2,1H3,(H,17,18)/b3-2-
InChIKeyLFMASKPAIWSYJQ-IHWYPQMZSA-N
MW268.32 g/mol
LogP3.56
Rot. Bonds5

About [(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate

[(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate (PubChem CID 143301176) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is [(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate.

Molecular Properties

Compound Name[(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate
PubChem CID143301176
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name[(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate
SMILESC/C=C\COC(=O)c1cccc(Nc2ccncc2)c1
InChIInChI=1S/C16H16N2O2/c1-2-3-11-20-16(19)13-5-4-6-15(12-13)18-14-7-9-17-10-8-14/h2-10,12H,11H2,1H3,(H,17,18)/b3-2-
InChIKeyLFMASKPAIWSYJQ-IHWYPQMZSA-N
XLogP3.56
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;formamide;methyl 3-(pyridin-4-ylamino)benzoate
CID 143301248
but-2-enyl 3-iodobenzoate
CID 76855292
[(E)-but-2-enyl] benzoate
CID 5352600
ethyl 5-(pyridin-4-ylamino)pyridine-3-carboxylate
CID 82535099
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
ethyl 3-[(2-pyridin-4-ylpyrimidin-4-yl)amino]benzoate
CID 90353046
ethyl 5-(3-acetylanilino)pyridine-3-carboxylate
CID 82535061
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649
ethyl 3-but-2-enoxybenzoate
CID 57207462
ethylbenzene;N-hexan-3-yl-3-(pyridin-4-ylamino)benzamide
CID 143585741
ethyl 3-acetamidobenzoate
CID 700589

Frequently Asked Questions

What is the IUPAC name of [(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate?
The IUPAC name of [(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate (CID 143301176) is [(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate.
What is the SMILES notation for [(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate?
The canonical SMILES for [(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate is C/C=C\COC(=O)c1cccc(Nc2ccncc2)c1.
What is the InChIKey of [(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate?
The InChIKey is LFMASKPAIWSYJQ-IHWYPQMZSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-2-3-11-20-16(19)13-5-4-6-15(12-13)18-14-7-9-17-10-8-14/h2-10,12H,11H2,1H3,(H,17,18)/b3-2-.
What are the key properties of [(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate?
[(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate has a molecular weight of 268.32 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate is sourced from PubChem (CID 143301176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).