ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate

C23H28N2O5 — CID 156612714

IUPACethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate
SMILESCCOC(=O)C1=C(C)OC(C)(C(=O)N2CCN(C(=O)C=Cc3ccccc3)CC2)C1
InChIInChI=1S/C23H28N2O5/c1-4-29-21(27)19-16-23(3,30-17(19)2)22(28)25-14-12-24(13-15-25)20(26)11-10-18-8-6-5-7-9-18/h5-11H,4,12-16H2,1-3H3
InChIKeyWYOQGDHRTMRYJK-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.39
Rot. Bonds5

About ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate

ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate (PubChem CID 156612714) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate
PubChem CID156612714
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Nameethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate
SMILESCCOC(=O)C1=C(C)OC(C)(C(=O)N2CCN(C(=O)C=Cc3ccccc3)CC2)C1
InChIInChI=1S/C23H28N2O5/c1-4-29-21(27)19-16-23(3,30-17(19)2)22(28)25-14-12-24(13-15-25)20(26)11-10-18-8-6-5-7-9-18/h5-11H,4,12-16H2,1-3H3
InChIKeyWYOQGDHRTMRYJK-UHFFFAOYSA-N
XLogP2.39
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-acetyl-2,5-dimethyl-3H-furan-2-carbonyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 156612696
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141
ethyl 2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]acetate
CID 6445279
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
(E)-3-phenyl-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-2-en-1-one
CID 108567613
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 95750059
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-1-(4-ethylpiperazin-1-yl)-3-(3-phenylphenyl)prop-2-en-1-one
CID 75362636
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate (CID 156612714) is ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate is CCOC(=O)C1=C(C)OC(C)(C(=O)N2CCN(C(=O)C=Cc3ccccc3)CC2)C1.
What is the InChIKey of ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate?
The InChIKey is WYOQGDHRTMRYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-4-29-21(27)19-16-23(3,30-17(19)2)22(28)25-14-12-24(13-15-25)20(26)11-10-18-8-6-5-7-9-18/h5-11H,4,12-16H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate?
ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-2-[4-(3-phenylprop-2-enoyl)piperazine-1-carbonyl]-3H-furan-4-carboxylate is sourced from PubChem (CID 156612714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).