(E)-3-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one

C14H15N3O2 — CID 130281378

IUPAC(E)-3-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one
SMILESCOc1ccc(/C=C(\C)C(=O)n2ccnc2)c(N)c1
InChIInChI=1S/C14H15N3O2/c1-10(14(18)17-6-5-16-9-17)7-11-3-4-12(19-2)8-13(11)15/h3-9H,15H2,1-2H3/b10-7+
InChIKeyDKYMFIYDILTLDA-JXMROGBWSA-N
MW257.29 g/mol
LogP2.22
Rot. Bonds3

About (E)-3-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one

(E)-3-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one (PubChem CID 130281378) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is (E)-3-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one
PubChem CID130281378
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name(E)-3-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one
SMILESCOc1ccc(/C=C(\C)C(=O)n2ccnc2)c(N)c1
InChIInChI=1S/C14H15N3O2/c1-10(14(18)17-6-5-16-9-17)7-11-3-4-12(19-2)8-13(11)15/h3-9H,15H2,1-2H3/b10-7+
InChIKeyDKYMFIYDILTLDA-JXMROGBWSA-N
XLogP2.22
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethane;(E)-1-imidazol-1-yl-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-en-1-one
CID 145229191
2-(2,2-dibromoethenyl)-5-methoxyaniline
CID 164872734
1-imidazol-1-yl-3-(4-methoxy-3-nitrophenyl)-2-methylprop-2-en-1-one
CID 78015757
(E)-1-imidazol-1-yl-2-methyl-3-(2,3,4,5,6-pentamethylphenyl)prop-2-en-1-one
CID 135232094
(Z)-3-(2-amino-4-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 146079155
(4-methoxyphenyl)methyl imidazole-1-carboxylate
CID 58630007
N-(4-methoxyphenyl)-N-methylimidazole-1-carboxamide
CID 81268024
2-imidazol-1-yl-5-methoxybenzaldehyde
CID 84670593
(Z)-1-(3-amino-6-methoxypyrazolo[5,4-b]quinolin-1-yl)-2-methyl-3-phenylprop-2-en-1-one
CID 46257059
N-[(1S)-1-(3-methoxyphenyl)ethyl]imidazole-1-carboxamide
CID 81373091
methyl 2-amino-5-methoxybenzoate
CID 13052275
4-(5-methoxy-2-methylphenyl)-3-methylbut-3-en-2-one
CID 91563574

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one (CID 130281378) is (E)-3-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one is COc1ccc(/C=C(\C)C(=O)n2ccnc2)c(N)c1.
What is the InChIKey of (E)-3-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one?
The InChIKey is DKYMFIYDILTLDA-JXMROGBWSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10(14(18)17-6-5-16-9-17)7-11-3-4-12(19-2)8-13(11)15/h3-9H,15H2,1-2H3/b10-7+.
What are the key properties of (E)-3-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one?
(E)-3-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one has a molecular weight of 257.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-amino-4-methoxyphenyl)-1-imidazol-1-yl-2-methylprop-2-en-1-one is sourced from PubChem (CID 130281378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).