(E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one

C21H26N2O2S — CID 110618858

IUPAC(E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one
SMILESCCOc1ccccc1CN1CCN(C(=O)/C(C)=C/c2cccs2)CC1
InChIInChI=1S/C21H26N2O2S/c1-3-25-20-9-5-4-7-18(20)16-22-10-12-23(13-11-22)21(24)17(2)15-19-8-6-14-26-19/h4-9,14-15H,3,10-13,16H2,1-2H3/b17-15+
InChIKeyCRHBAAVXZSAAAO-BMRADRMJSA-N
MW370.52 g/mol
LogP3.89
Rot. Bonds6

About (E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 110618858) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is (E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one
PubChem CID110618858
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name(E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one
SMILESCCOc1ccccc1CN1CCN(C(=O)/C(C)=C/c2cccs2)CC1
InChIInChI=1S/C21H26N2O2S/c1-3-25-20-9-5-4-7-18(20)16-22-10-12-23(13-11-22)21(24)17(2)15-19-8-6-14-26-19/h4-9,14-15H,3,10-13,16H2,1-2H3/b17-15+
InChIKeyCRHBAAVXZSAAAO-BMRADRMJSA-N
XLogP3.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one 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-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110360001
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-ethylbutan-1-one
CID 110360003
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110426711
4-[(2-ethoxyphenyl)methyl]-N-(2-methylpropyl)piperazine-1-carboxamide
CID 110613303
1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328320
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 110613299
4-[(2-ethoxyphenyl)methyl]-N-(2-methoxyethyl)piperazine-1-carboxamide
CID 110357392
1-acetyl-4-[(2-ethoxyphenyl)methyl]-1,4-diazepane-6-carboxamide
CID 110098469
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 127032087
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one
CID 110298524
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
(E)-1-[3-(ethoxymethyl)piperidin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one
CID 110416541

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one (CID 110618858) is (E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one is CCOc1ccccc1CN1CCN(C(=O)/C(C)=C/c2cccs2)CC1.
What is the InChIKey of (E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is CRHBAAVXZSAAAO-BMRADRMJSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-3-25-20-9-5-4-7-18(20)16-22-10-12-23(13-11-22)21(24)17(2)15-19-8-6-14-26-19/h4-9,14-15H,3,10-13,16H2,1-2H3/b17-15+.
What are the key properties of (E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 370.52 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2-methyl-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 110618858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).