3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]benzamide

C26H34N2O4 — CID 59052013

IUPAC3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]benzamide
SMILESCOc1cc(C(=O)N(C/C=C/c2ccccc2)CCC2CCCN2C)cc(OC)c1OC
InChIInChI=1S/C26H34N2O4/c1-27-15-9-13-22(27)14-17-28(16-8-12-20-10-6-5-7-11-20)26(29)21-18-23(30-2)25(32-4)24(19-21)31-3/h5-8,10-12,18-19,22H,9,13-17H2,1-4H3/b12-8+
InChIKeyWQAJMCVGYHWLAI-XYOKQWHBSA-N
MW438.57 g/mol
LogP4.35
Rot. Bonds10

About 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]benzamide

3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]benzamide (PubChem CID 59052013) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]benzamide
PubChem CID59052013
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]benzamide
SMILESCOc1cc(C(=O)N(C/C=C/c2ccccc2)CCC2CCCN2C)cc(OC)c1OC
InChIInChI=1S/C26H34N2O4/c1-27-15-9-13-22(27)14-17-28(16-8-12-20-10-6-5-7-11-20)26(29)21-18-23(30-2)25(32-4)24(19-21)31-3/h5-8,10-12,18-19,22H,9,13-17H2,1-4H3/b12-8+
InChIKeyWQAJMCVGYHWLAI-XYOKQWHBSA-N
XLogP4.35
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]benzamide (CID 59052013) is 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]benzamide is COc1cc(C(=O)N(C/C=C/c2ccccc2)CCC2CCCN2C)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]benzamide?
The InChIKey is WQAJMCVGYHWLAI-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-27-15-9-13-22(27)14-17-28(16-8-12-20-10-6-5-7-11-20)26(29)21-18-23(30-2)25(32-4)24(19-21)31-3/h5-8,10-12,18-19,22H,9,13-17H2,1-4H3/b12-8+.
What are the key properties of 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]benzamide?
3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]benzamide has a molecular weight of 438.57 g/mol, XLogP of 4.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylprop-2-enyl]benzamide is sourced from PubChem (CID 59052013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).