2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide

C27H37N3O2 — CID 8621939

IUPAC2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide
SMILESCc1cc(C)c(C)c(OCCCNC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C27H37N3O2/c1-22-19-23(2)24(3)26(20-22)32-18-8-12-28-27(31)21-30-16-14-29(15-17-30)13-7-11-25-9-5-4-6-10-25/h4-7,9-11,19-20H,8,12-18,21H2,1-3H3,(H,28,31)/b11-7+
InChIKeyRTTYIBFHAHBKOM-YRNVUSSQSA-N
MW435.61 g/mol
LogP3.83
Rot. Bonds10

About 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide

2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide (PubChem CID 8621939) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide
PubChem CID8621939
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide
SMILESCc1cc(C)c(C)c(OCCCNC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)c1
InChIInChI=1S/C27H37N3O2/c1-22-19-23(2)24(3)26(20-22)32-18-8-12-28-27(31)21-30-16-14-29(15-17-30)13-7-11-25-9-5-4-6-10-25/h4-7,9-11,19-20H,8,12-18,21H2,1-3H3,(H,28,31)/b11-7+
InChIKeyRTTYIBFHAHBKOM-YRNVUSSQSA-N
XLogP3.83
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide
CID 8595884
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 43876213
N-[2-(dimethylamino)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 108994619
N-[2-(2-methylphenoxy)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxamide
CID 112969792
N-(2,6-dimethylphenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]acetamide
CID 8544535
N-(5-fluoro-2-methylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 18084912
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-(2,4,6-trimethylanilino)propan-1-one
CID 109029991
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8621771
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 108992859
N-[3-(dimethylamino)propyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 109016909
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283
N-(2,5-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 24565235

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide?
The IUPAC name of 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide (CID 8621939) is 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide.
What is the SMILES notation for 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide?
The canonical SMILES for 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide is Cc1cc(C)c(C)c(OCCCNC(=O)CN2CCN(C/C=C/c3ccccc3)CC2)c1.
What is the InChIKey of 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide?
The InChIKey is RTTYIBFHAHBKOM-YRNVUSSQSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-22-19-23(2)24(3)26(20-22)32-18-8-12-28-27(31)21-30-16-14-29(15-17-30)13-7-11-25-9-5-4-6-10-25/h4-7,9-11,19-20H,8,12-18,21H2,1-3H3,(H,28,31)/b11-7+.
What are the key properties of 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide?
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide has a molecular weight of 435.61 g/mol, XLogP of 3.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-[3-(2,3,5-trimethylphenoxy)propyl]acetamide is sourced from PubChem (CID 8621939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).