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

C26H33FN2O3 — CID 59052424

IUPACN-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)cc1OC
InChIInChI=1S/C26H33FN2O3/c1-19(16-20-8-5-6-10-23(20)27)18-29(15-13-22-9-7-14-28(22)2)26(30)21-11-12-24(31-3)25(17-21)32-4/h5-6,8,10-12,16-17,22H,7,9,13-15,18H2,1-4H3/b19-16+
InChIKeySWNZCTGAAFTWJW-KNTRCKAVSA-N
MW440.56 g/mol
LogP4.87
Rot. Bonds9

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

N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (PubChem CID 59052424) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
PubChem CID59052424
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC NameN-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)cc1OC
InChIInChI=1S/C26H33FN2O3/c1-19(16-20-8-5-6-10-23(20)27)18-29(15-13-22-9-7-14-28(22)2)26(30)21-11-12-24(31-3)25(17-21)32-4/h5-6,8,10-12,16-17,22H,7,9,13-15,18H2,1-4H3/b19-16+
InChIKeySWNZCTGAAFTWJW-KNTRCKAVSA-N
XLogP4.87
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The IUPAC name of N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (CID 59052424) is N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.
What is the SMILES notation for N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The canonical SMILES for N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is COc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)cc1OC.
What is the InChIKey of N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The InChIKey is SWNZCTGAAFTWJW-KNTRCKAVSA-N. The full InChI is InChI=1S/C26H33FN2O3/c1-19(16-20-8-5-6-10-23(20)27)18-29(15-13-22-9-7-14-28(22)2)26(30)21-11-12-24(31-3)25(17-21)32-4/h5-6,8,10-12,16-17,22H,7,9,13-15,18H2,1-4H3/b19-16+.
What are the key properties of N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide has a molecular weight of 440.56 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is sourced from PubChem (CID 59052424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).