(E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one

C17H19NO2 — CID 126363481

IUPAC(E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(C)o1)NCc1ccc(C)cc1
InChIInChI=1S/C17H19NO2/c1-12-4-7-15(8-5-12)11-18-13(2)10-16(19)17-9-6-14(3)20-17/h4-10,18H,11H2,1-3H3/b13-10+
InChIKeyLKTFBEDRDHSXHW-JLHYYAGUSA-N
MW269.34 g/mol
LogP3.77
Rot. Bonds5

About (E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one

(E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one (PubChem CID 126363481) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one
PubChem CID126363481
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one
SMILESC/C(=C\C(=O)c1ccc(C)o1)NCc1ccc(C)cc1
InChIInChI=1S/C17H19NO2/c1-12-4-7-15(8-5-12)11-18-13(2)10-16(19)17-9-6-14(3)20-17/h4-10,18H,11H2,1-3H3/b13-10+
InChIKeyLKTFBEDRDHSXHW-JLHYYAGUSA-N
XLogP3.77
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methylphenyl)methylamino]pent-3-en-2-one
CID 4854696
(E)-3-(4-ethylanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one
CID 126367531
(E)-3-(2-hydroxyanilino)-1-(5-methylfuran-2-yl)but-2-en-1-one
CID 126349278
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969
2-[[(E)-4-(5-methylfuran-2-yl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 126359238
N-ethyl-N'-[(4-methylphenyl)methyl]oxamide
CID 2291435
N-[(4-methylphenyl)methyl]butanamide
CID 835678
N-[[4-(carbamoylamino)phenyl]methyl]-5-methylfuran-2-carboxamide
CID 47141294
1-[(4-methylphenyl)methyl]-3-(2-oxoethyl)urea
CID 117235569
2-[4-(chloromethyl)phenyl]-N-[(4-methylphenyl)methyl]acetamide
CID 59915565
N-[[4-(aminomethyl)phenyl]methyl]-2-(4-methylphenyl)acetamide
CID 60917944
2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 142729709

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one?
The IUPAC name of (E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one (CID 126363481) is (E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one?
The canonical SMILES for (E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one is C/C(=C\C(=O)c1ccc(C)o1)NCc1ccc(C)cc1.
What is the InChIKey of (E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one?
The InChIKey is LKTFBEDRDHSXHW-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H19NO2/c1-12-4-7-15(8-5-12)11-18-13(2)10-16(19)17-9-6-14(3)20-17/h4-10,18H,11H2,1-3H3/b13-10+.
What are the key properties of (E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one?
(E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one has a molecular weight of 269.34 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methylfuran-2-yl)-3-[(4-methylphenyl)methylamino]but-2-en-1-one is sourced from PubChem (CID 126363481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).