(E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one

C14H19N3O — CID 100991170

IUPAC(E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one
SMILESCC(=O)/C=C(\C)NCC(C)/N=C/c1ccccn1
InChIInChI=1S/C14H19N3O/c1-11(8-13(3)18)16-9-12(2)17-10-14-6-4-5-7-15-14/h4-8,10,12,16H,9H2,1-3H3/b11-8+,17-10+
InChIKeyLGKPCRGJJJFGEN-VFOYLBQGSA-N
MW245.33 g/mol
LogP1.97
Rot. Bonds6

About (E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one

(E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one (PubChem CID 100991170) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one
PubChem CID100991170
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one
SMILESCC(=O)/C=C(\C)NCC(C)/N=C/c1ccccn1
InChIInChI=1S/C14H19N3O/c1-11(8-13(3)18)16-9-12(2)17-10-14-6-4-5-7-15-14/h4-8,10,12,16H,9H2,1-3H3/b11-8+,17-10+
InChIKeyLGKPCRGJJJFGEN-VFOYLBQGSA-N
XLogP1.97
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one
CID 177399856
bis(palladium(2+));1-pyridin-2-yl-N-[2-(pyridin-2-ylmethylideneamino)phenyl]methanimine;tetraacetate
CID 71620227
2-hydroxy-N-[(2S)-2-[(2-hydroxyphenyl)methylideneamino]propyl]benzamide
CID 139130185
N,N'-bis[(E)-pyridin-2-ylmethylideneamino]pentanediamide
CID 6874692
2-[[(2S)-2-methyl-3-sulfanylpropanoyl]-[(Z)-pyridin-2-ylmethylideneamino]amino]acetic acid
CID 88623366
N-[(1R)-1-cyclohexylethyl]-1-pyridin-2-ylmethanimine
CID 100979849
(2S)-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3,3-dimethyl-2-(pyridin-2-ylmethylideneamino)butanamide
CID 102383015
2-N-[(E)-pyridin-2-ylmethylideneamino]-3-N-[(Z)-[(3Z)-3-[(Z)-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]butan-2-ylidene]hydrazinylidene]butan-2-ylidene]amino]butane-2,3-diimine
CID 11979937
4-[(2Z)-2-(pyridin-2-ylmethylidene)hydrazinyl]benzenesulfonic acid
CID 6003117
N-[(1R)-1-cyclopenta-1,3-dien-1-ylethyl]-1-pyridin-2-ylmethanimine
CID 101469061
N-[(1S)-1-naphthalen-2-ylethyl]-1-pyridin-2-ylmethanimine
CID 100979851
N-methyl-2-(pyridin-2-ylmethylideneamino)ethanamine
CID 101461429

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one?
The IUPAC name of (E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one (CID 100991170) is (E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one.
What is the SMILES notation for (E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one?
The canonical SMILES for (E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one is CC(=O)/C=C(\C)NCC(C)/N=C/c1ccccn1.
What is the InChIKey of (E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one?
The InChIKey is LGKPCRGJJJFGEN-VFOYLBQGSA-N. The full InChI is InChI=1S/C14H19N3O/c1-11(8-13(3)18)16-9-12(2)17-10-14-6-4-5-7-15-14/h4-8,10,12,16H,9H2,1-3H3/b11-8+,17-10+.
What are the key properties of (E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one?
(E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one has a molecular weight of 245.33 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one is sourced from PubChem (CID 100991170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).