(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one

C23H28N2O2 — CID 46560418

IUPAC(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
SMILESCc1cccc(N2CCN(C(=O)/C=C/c3ccc(C4CC4C)o3)CC2)c1C
InChIInChI=1S/C23H28N2O2/c1-16-5-4-6-21(18(16)3)24-11-13-25(14-12-24)23(26)10-8-19-7-9-22(27-19)20-15-17(20)2/h4-10,17,20H,11-15H2,1-3H3/b10-8+
InChIKeyWRLHNAJNWZQEKP-CSKARUKUSA-N
MW364.49 g/mol
LogP4.38
Rot. Bonds4

About (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one

(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one (PubChem CID 46560418) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
PubChem CID46560418
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
SMILESCc1cccc(N2CCN(C(=O)/C=C/c3ccc(C4CC4C)o3)CC2)c1C
InChIInChI=1S/C23H28N2O2/c1-16-5-4-6-21(18(16)3)24-11-13-25(14-12-24)23(26)10-8-19-7-9-22(27-19)20-15-17(20)2/h4-10,17,20H,11-15H2,1-3H3/b10-8+
InChIKeyWRLHNAJNWZQEKP-CSKARUKUSA-N
XLogP4.38
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one
CID 129449640
(Z)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-en-1-one
CID 100844934
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 79410754
1-(3-hydroxypyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 76977700
(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-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 102556517
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9154747
(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 51306370
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-thiophen-3-ylprop-2-en-1-one
CID 40673418

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one (CID 46560418) is (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one is Cc1cccc(N2CCN(C(=O)/C=C/c3ccc(C4CC4C)o3)CC2)c1C.
What is the InChIKey of (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
The InChIKey is WRLHNAJNWZQEKP-CSKARUKUSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-16-5-4-6-21(18(16)3)24-11-13-25(14-12-24)23(26)10-8-19-7-9-22(27-19)20-15-17(20)2/h4-10,17,20H,11-15H2,1-3H3/b10-8+.
What are the key properties of (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 364.49 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 46560418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).