1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one

C18H22N4O — CID 126780609

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
SMILESCc1cccc(N2CCN(C(=O)C=Cc3cnc[nH]3)CC2)c1C
InChIInChI=1S/C18H22N4O/c1-14-4-3-5-17(15(14)2)21-8-10-22(11-9-21)18(23)7-6-16-12-19-13-20-16/h3-7,12-13H,8-11H2,1-2H3,(H,19,20)
InChIKeyIWCODEAVEBASDH-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.39
Rot. Bonds3

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one (PubChem CID 126780609) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
PubChem CID126780609
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one
SMILESCc1cccc(N2CCN(C(=O)C=Cc3cnc[nH]3)CC2)c1C
InChIInChI=1S/C18H22N4O/c1-14-4-3-5-17(15(14)2)21-8-10-22(11-9-21)18(23)7-6-16-12-19-13-20-16/h3-7,12-13H,8-11H2,1-2H3,(H,19,20)
InChIKeyIWCODEAVEBASDH-UHFFFAOYSA-N
XLogP2.39
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 9155205
(Z)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 2169714
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 844969
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 40685080
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 40673418
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9154747
1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 84940723
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 46560418
(E)-3-[2-(difluoromethoxy)phenyl]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 16592109
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1,3-diphenylpyrazol-4-yl)prop-2-en-1-one
CID 3970759
3-(5-bromo-2-methoxyphenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 74510392
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one (CID 126780609) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one is Cc1cccc(N2CCN(C(=O)C=Cc3cnc[nH]3)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
The InChIKey is IWCODEAVEBASDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-14-4-3-5-17(15(14)2)21-8-10-22(11-9-21)18(23)7-6-16-12-19-13-20-16/h3-7,12-13H,8-11H2,1-2H3,(H,19,20).
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one has a molecular weight of 310.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(1H-imidazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 126780609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).