3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide

C26H33N3O5 — CID 141218433

IUPAC3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide
SMILESCOc1cc(C(=O)NCCCN2CCN(C(=O)/C=C/c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C26H33N3O5/c1-32-22-18-21(19-23(33-2)25(22)34-3)26(31)27-12-7-13-28-14-16-29(17-15-28)24(30)11-10-20-8-5-4-6-9-20/h4-6,8-11,18-19H,7,12-17H2,1-3H3,(H,27,31)/b11-10+
InChIKeySJQXLJJTFCFJMT-ZHACJKMWSA-N
MW467.57 g/mol
LogP2.69
Rot. Bonds10

About 3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide

3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide (PubChem CID 141218433) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide
PubChem CID141218433
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide
SMILESCOc1cc(C(=O)NCCCN2CCN(C(=O)/C=C/c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C26H33N3O5/c1-32-22-18-21(19-23(33-2)25(22)34-3)26(31)27-12-7-13-28-14-16-29(17-15-28)24(30)11-10-20-8-5-4-6-9-20/h4-6,8-11,18-19H,7,12-17H2,1-3H3,(H,27,31)/b11-10+
InChIKeySJQXLJJTFCFJMT-ZHACJKMWSA-N
XLogP2.69
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide
CID 141250660
3,4-dimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide
CID 141218435
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide
CID 42224164
N-[2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 10029987
N,N-diphenyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide;hydrochloride
CID 6445272
benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46219161
N-[2-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 29200234
3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
CID 70536818
3-bromo-4-ethoxy-5-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 33133847
3,4-dimethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224538
1H-pyrrole;2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 67706980
1-[4-(2-hydroxy-3-phenoxypropyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 2833082

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide (CID 141218433) is 3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide is COc1cc(C(=O)NCCCN2CCN(C(=O)/C=C/c3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide?
The InChIKey is SJQXLJJTFCFJMT-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-32-22-18-21(19-23(33-2)25(22)34-3)26(31)27-12-7-13-28-14-16-29(17-15-28)24(30)11-10-20-8-5-4-6-9-20/h4-6,8-11,18-19H,7,12-17H2,1-3H3,(H,27,31)/b11-10+.
What are the key properties of 3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide?
3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide has a molecular weight of 467.57 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide is sourced from PubChem (CID 141218433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).