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

C26H34N2O3 — CID 10093732

IUPAC3,4-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2)cc1OC
InChIInChI=1S/C26H34N2O3/c1-20(17-21-9-6-5-7-10-21)19-28(16-14-23-11-8-15-27(23)2)26(29)22-12-13-24(30-3)25(18-22)31-4/h5-7,9-10,12-13,17-18,23H,8,11,14-16,19H2,1-4H3/b20-17+
InChIKeyBKSVQXNMVYSZEC-LVZFUZTISA-N
MW422.57 g/mol
LogP4.73
Rot. Bonds9

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

3,4-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (PubChem CID 10093732) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
PubChem CID10093732
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name3,4-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2)cc1OC
InChIInChI=1S/C26H34N2O3/c1-20(17-21-9-6-5-7-10-21)19-28(16-14-23-11-8-15-27(23)2)26(29)22-12-13-24(30-3)25(18-22)31-4/h5-7,9-10,12-13,17-18,23H,8,11,14-16,19H2,1-4H3/b20-17+
InChIKeyBKSVQXNMVYSZEC-LVZFUZTISA-N
XLogP4.73
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (CID 10093732) is 3,4-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is COc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The InChIKey is BKSVQXNMVYSZEC-LVZFUZTISA-N. The full InChI is InChI=1S/C26H34N2O3/c1-20(17-21-9-6-5-7-10-21)19-28(16-14-23-11-8-15-27(23)2)26(29)22-12-13-24(30-3)25(18-22)31-4/h5-7,9-10,12-13,17-18,23H,8,11,14-16,19H2,1-4H3/b20-17+.
What are the key properties of 3,4-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
3,4-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide has a molecular weight of 422.57 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is sourced from PubChem (CID 10093732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).