(E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one

C14H21N3O2 — CID 16665723

IUPAC(E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one
SMILESCc1ncc(C(=O)/C=C/N(C)C)n1C1CCOCC1
InChIInChI=1S/C14H21N3O2/c1-11-15-10-13(14(18)4-7-16(2)3)17(11)12-5-8-19-9-6-12/h4,7,10,12H,5-6,8-9H2,1-3H3/b7-4+
InChIKeyMCBMXHFLLQLBQH-QPJJXVBHSA-N
MW263.34 g/mol
LogP1.80
Rot. Bonds4

About (E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one

(E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one (PubChem CID 16665723) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one
PubChem CID16665723
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one
SMILESCc1ncc(C(=O)/C=C/N(C)C)n1C1CCOCC1
InChIInChI=1S/C14H21N3O2/c1-11-15-10-13(14(18)4-7-16(2)3)17(11)12-5-8-19-9-6-12/h4,7,10,12H,5-6,8-9H2,1-3H3/b7-4+
InChIKeyMCBMXHFLLQLBQH-QPJJXVBHSA-N
XLogP1.80
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one (CID 16665723) is (E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one is Cc1ncc(C(=O)/C=C/N(C)C)n1C1CCOCC1.
What is the InChIKey of (E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one?
The InChIKey is MCBMXHFLLQLBQH-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-11-15-10-13(14(18)4-7-16(2)3)17(11)12-5-8-19-9-6-12/h4,7,10,12H,5-6,8-9H2,1-3H3/b7-4+.
What are the key properties of (E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one?
(E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one has a molecular weight of 263.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 16665723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).