(E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one

C19H21N3O — CID 177399856

IUPAC(E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccccc1)NC(C)C/N=C/c1ccccn1
InChIInChI=1S/C19H21N3O/c1-15(12-19(23)17-8-4-3-5-9-17)22-16(2)13-20-14-18-10-6-7-11-21-18/h3-12,14,16,22H,13H2,1-2H3/b15-12+,20-14+
InChIKeyJYXFHGQJOAYSMX-FGKLCKCLSA-N
MW307.40 g/mol
LogP3.27
Rot. Bonds7

About (E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one

(E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one (PubChem CID 177399856) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one
PubChem CID177399856
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccccc1)NC(C)C/N=C/c1ccccn1
InChIInChI=1S/C19H21N3O/c1-15(12-19(23)17-8-4-3-5-9-17)22-16(2)13-20-14-18-10-6-7-11-21-18/h3-12,14,16,22H,13H2,1-2H3/b15-12+,20-14+
InChIKeyJYXFHGQJOAYSMX-FGKLCKCLSA-N
XLogP3.27
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.27
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

(Z)-1-phenyl-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 10934378
(Z)-3-[(3-hydroxy-2-pyridinyl)amino]-1-phenylbut-2-en-1-one
CID 56970838
(E)-4-[2-(pyridin-2-ylmethylideneamino)propylamino]pent-3-en-2-one
CID 100991170
ethane;(E)-1-phenyl-3-pyridin-2-ylprop-2-en-1-one
CID 91594762
N-(2-phenylethyl)-1-pyridin-2-ylmethanimine
CID 15790389
N-methyl-2-(pyridin-2-ylmethylideneamino)ethanamine
CID 101461429
N,N'-dimethyl-1,2-diphenylethane-1,2-diimine;N-ethyl-1-pyridin-2-ylmethanimine;N-(2-methylbutyl)-1-pyridin-2-ylmethanimine;N-methyl-1-pyridin-2-ylethanimine;tris(N-methyl-1-pyridin-2-ylmethanimine)
CID 159732447
(E)-1-(4-methylphenyl)-3-[[(1R)-1-phenylethyl]amino]but-2-en-1-one
CID 897823
N-propyl-1-pyridin-2-ylmethanimine
CID 11205848
(E)-1-(4-chlorophenyl)-3-(1-phenylethylamino)but-2-en-1-one
CID 6240831
(3R)-3-[4-chloro-3-(2-pyridin-2-ylethenyl)anilino]butanoic acid
CID 66725058
(2R)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[(4-oxo-4-phenylbut-2-en-2-yl)amino]propanoic acid
CID 70229851

Frequently Asked Questions

What is the IUPAC name of (E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one?
The IUPAC name of (E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one (CID 177399856) is (E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one.
What is the SMILES notation for (E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one?
The canonical SMILES for (E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one is C/C(=C\C(=O)c1ccccc1)NC(C)C/N=C/c1ccccn1.
What is the InChIKey of (E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one?
The InChIKey is JYXFHGQJOAYSMX-FGKLCKCLSA-N. The full InChI is InChI=1S/C19H21N3O/c1-15(12-19(23)17-8-4-3-5-9-17)22-16(2)13-20-14-18-10-6-7-11-21-18/h3-12,14,16,22H,13H2,1-2H3/b15-12+,20-14+.
What are the key properties of (E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one?
(E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one has a molecular weight of 307.40 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-phenyl-3-[1-(pyridin-2-ylmethylideneamino)propan-2-ylamino]but-2-en-1-one is sourced from PubChem (CID 177399856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).