1-[1-[(3-but-1-en-2-ylphenyl)methylamino]ethenylamino]pentan-2-one

C18H26N2O — CID 90247263

IUPAC1-[1-[(3-but-1-en-2-ylphenyl)methylamino]ethenylamino]pentan-2-one
SMILESC=C(NCC(=O)CCC)NCc1cccc(C(=C)CC)c1
InChIInChI=1S/C18H26N2O/c1-5-8-18(21)13-20-15(4)19-12-16-9-7-10-17(11-16)14(3)6-2/h7,9-11,19-20H,3-6,8,12-13H2,1-2H3
InChIKeyQAQGURGJEXHXKC-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.63
Rot. Bonds10

About 1-[1-[(3-but-1-en-2-ylphenyl)methylamino]ethenylamino]pentan-2-one

1-[1-[(3-but-1-en-2-ylphenyl)methylamino]ethenylamino]pentan-2-one (PubChem CID 90247263) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[1-[(3-but-1-en-2-ylphenyl)methylamino]ethenylamino]pentan-2-one.

Molecular Properties

Compound Name1-[1-[(3-but-1-en-2-ylphenyl)methylamino]ethenylamino]pentan-2-one
PubChem CID90247263
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-[1-[(3-but-1-en-2-ylphenyl)methylamino]ethenylamino]pentan-2-one
SMILESC=C(NCC(=O)CCC)NCc1cccc(C(=C)CC)c1
InChIInChI=1S/C18H26N2O/c1-5-8-18(21)13-20-15(4)19-12-16-9-7-10-17(11-16)14(3)6-2/h7,9-11,19-20H,3-6,8,12-13H2,1-2H3
InChIKeyQAQGURGJEXHXKC-UHFFFAOYSA-N
XLogP3.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 20745849
3-[(propanoylamino)methyl]benzamide
CID 32636451
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
1,3-bis(but-1-en-2-yl)benzene
CID 19692093
3-[(nonanoylamino)methyl]benzoic acid
CID 60894775
N-[[3-(aminomethyl)phenyl]methyl]propanamide;vanadium;hydrate
CID 25061500
1-butyl-3-hex-1-en-2-ylbenzene
CID 157480093
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
CID 61162466
N'-[[3-[[[2-oxo-2-(propylamino)acetyl]amino]methyl]phenyl]methyl]-N-propyloxamide
CID 2901283
N-[(3-methylphenyl)methyl]pent-1-en-2-amine
CID 166967486
N-[[3-[(henicosanoylamino)methyl]phenyl]methyl]henicosanamide
CID 101291080

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-but-1-en-2-ylphenyl)methylamino]ethenylamino]pentan-2-one?
The IUPAC name of 1-[1-[(3-but-1-en-2-ylphenyl)methylamino]ethenylamino]pentan-2-one (CID 90247263) is 1-[1-[(3-but-1-en-2-ylphenyl)methylamino]ethenylamino]pentan-2-one.
What is the SMILES notation for 1-[1-[(3-but-1-en-2-ylphenyl)methylamino]ethenylamino]pentan-2-one?
The canonical SMILES for 1-[1-[(3-but-1-en-2-ylphenyl)methylamino]ethenylamino]pentan-2-one is C=C(NCC(=O)CCC)NCc1cccc(C(=C)CC)c1.
What is the InChIKey of 1-[1-[(3-but-1-en-2-ylphenyl)methylamino]ethenylamino]pentan-2-one?
The InChIKey is QAQGURGJEXHXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-5-8-18(21)13-20-15(4)19-12-16-9-7-10-17(11-16)14(3)6-2/h7,9-11,19-20H,3-6,8,12-13H2,1-2H3.
What are the key properties of 1-[1-[(3-but-1-en-2-ylphenyl)methylamino]ethenylamino]pentan-2-one?
1-[1-[(3-but-1-en-2-ylphenyl)methylamino]ethenylamino]pentan-2-one has a molecular weight of 286.42 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-but-1-en-2-ylphenyl)methylamino]ethenylamino]pentan-2-one is sourced from PubChem (CID 90247263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).