1-[2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]pent-4-en-1-one

C15H19N3O — CID 22493267

IUPAC1-[2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]pent-4-en-1-one
SMILESC=CCCC(=O)c1ccccc1NCC1=NCCN1
InChIInChI=1S/C15H19N3O/c1-2-3-8-14(19)12-6-4-5-7-13(12)18-11-15-16-9-10-17-15/h2,4-7,18H,1,3,8-11H2,(H,16,17)
InChIKeyIGSDFPKQXAIOHV-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.25
Rot. Bonds7

About 1-[2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]pent-4-en-1-one

1-[2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]pent-4-en-1-one (PubChem CID 22493267) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 1-[2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]pent-4-en-1-one.

Molecular Properties

Compound Name1-[2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]pent-4-en-1-one
PubChem CID22493267
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name1-[2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]pent-4-en-1-one
SMILESC=CCCC(=O)c1ccccc1NCC1=NCCN1
InChIInChI=1S/C15H19N3O/c1-2-3-8-14(19)12-6-4-5-7-13(12)18-11-15-16-9-10-17-15/h2,4-7,18H,1,3,8-11H2,(H,16,17)
InChIKeyIGSDFPKQXAIOHV-UHFFFAOYSA-N
XLogP2.25
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-prop-2-enylaniline
CID 134156190
3-(4,5-dihydro-1H-imidazol-2-ylmethylamino)-2-fluoro-N-methylbenzamide;hydrochloride
CID 70158746
2-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline
CID 23617938
1-(2-hydroxyphenyl)pent-4-en-1-one
CID 15394978
[5-bromo-2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 22493321
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-propan-2-ylpyrazol-3-yl)aniline
CID 22493387
2-prop-2-enyl-4,5-dihydro-1H-imidazole
CID 57454900
N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-fluoro-2-methylsulfanylaniline
CID 11097789
1-(2-phenylphenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-yl)ethanone
CID 54243461
1-(2-phenylphenyl)hex-5-en-1-one
CID 69047929
1-(2-bromo-3-fluorophenyl)pent-4-en-1-one
CID 114974946
N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-2-(prop-2-enylamino)-N-(pyridin-4-ylmethyl)benzamide
CID 50980890

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]pent-4-en-1-one?
The IUPAC name of 1-[2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]pent-4-en-1-one (CID 22493267) is 1-[2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]pent-4-en-1-one.
What is the SMILES notation for 1-[2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]pent-4-en-1-one?
The canonical SMILES for 1-[2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]pent-4-en-1-one is C=CCCC(=O)c1ccccc1NCC1=NCCN1.
What is the InChIKey of 1-[2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]pent-4-en-1-one?
The InChIKey is IGSDFPKQXAIOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-2-3-8-14(19)12-6-4-5-7-13(12)18-11-15-16-9-10-17-15/h2,4-7,18H,1,3,8-11H2,(H,16,17).
What are the key properties of 1-[2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]pent-4-en-1-one?
1-[2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]pent-4-en-1-one has a molecular weight of 257.34 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)phenyl]pent-4-en-1-one is sourced from PubChem (CID 22493267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).