(E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one

C14H15N3O — CID 116605766

IUPAC(E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one
SMILESCn1ccnc1CC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H15N3O/c1-17-9-8-16-14(17)10-13(18)7-4-11-2-5-12(15)6-3-11/h2-9H,10,15H2,1H3/b7-4+
InChIKeyNUXWTCQLTCRBRM-QPJJXVBHSA-N
MW241.29 g/mol
LogP1.83
Rot. Bonds4

About (E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one

(E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one (PubChem CID 116605766) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is (E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one
PubChem CID116605766
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name(E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one
SMILESCn1ccnc1CC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H15N3O/c1-17-9-8-16-14(17)10-13(18)7-4-11-2-5-12(15)6-3-11/h2-9H,10,15H2,1H3/b7-4+
InChIKeyNUXWTCQLTCRBRM-QPJJXVBHSA-N
XLogP1.83
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-one
CID 114533179
(E)-4-(4-aminophenyl)-1-(1-butan-2-ylpyrazol-3-yl)but-3-en-2-one
CID 116605642
3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76994692
1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one
CID 116577218
1-(azetidin-3-yl)-2-(1-methylimidazol-2-yl)ethanone
CID 116583786
N-(4-amino-1-methylpiperidin-4-yl)-2-(1-methylimidazol-2-yl)acetamide
CID 165030580
hydron;2-(1-methylimidazol-2-yl)acetic acid;hexafluorophosphate
CID 174920085
3-amino-4-methyl-1-(1-methylimidazol-2-yl)pentan-2-one
CID 116549035
(E)-3-(4-aminophenyl)-1-imidazol-1-ylprop-2-en-1-one
CID 147404534
1-(4-aminophenyl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 106695562
1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 116597700
(E)-1-hydroxy-4-(1-methylimidazol-2-yl)but-3-en-2-one
CID 134316804

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one (CID 116605766) is (E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one is Cn1ccnc1CC(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one?
The InChIKey is NUXWTCQLTCRBRM-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H15N3O/c1-17-9-8-16-14(17)10-13(18)7-4-11-2-5-12(15)6-3-11/h2-9H,10,15H2,1H3/b7-4+.
What are the key properties of (E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one?
(E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one has a molecular weight of 241.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-aminophenyl)-1-(1-methylimidazol-2-yl)but-3-en-2-one is sourced from PubChem (CID 116605766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).