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

C26H33FN2O3 — CID 59052282

IUPACN-[(E)-3-(3-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/c2cccc(F)c2)cc1OC
InChIInChI=1S/C26H33FN2O3/c1-19(15-20-7-5-8-22(27)16-20)18-29(14-12-23-9-6-13-28(23)2)26(30)21-10-11-24(31-3)25(17-21)32-4/h5,7-8,10-11,15-17,23H,6,9,12-14,18H2,1-4H3/b19-15+
InChIKeyKMNMFDBONJFVDW-XDJHFCHBSA-N
MW440.56 g/mol
LogP4.87
Rot. Bonds9

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

N-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (PubChem CID 59052282) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is N-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
PubChem CID59052282
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC NameN-[(E)-3-(3-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/c2cccc(F)c2)cc1OC
InChIInChI=1S/C26H33FN2O3/c1-19(15-20-7-5-8-22(27)16-20)18-29(14-12-23-9-6-13-28(23)2)26(30)21-10-11-24(31-3)25(17-21)32-4/h5,7-8,10-11,15-17,23H,6,9,12-14,18H2,1-4H3/b19-15+
InChIKeyKMNMFDBONJFVDW-XDJHFCHBSA-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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Related Compounds

3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 68703499
N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 155982383
N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 155982385
N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 59052428
3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 91252358
3,4,5-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide
CID 59052012
N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide
CID 69175482
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 68682538
(2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide
CID 68682739
N-[[(2S)-1-[(1S)-1-cyclohexylethyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide
CID 142709375
N-[[1-[[(1S,3R)-3-aminocyclopentyl]methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide
CID 71211976
3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 42700768

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The IUPAC name of N-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (CID 59052282) is N-[(E)-3-(3-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-(3-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The canonical SMILES for N-[(E)-3-(3-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/c2cccc(F)c2)cc1OC.
What is the InChIKey of N-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The InChIKey is KMNMFDBONJFVDW-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H33FN2O3/c1-19(15-20-7-5-8-22(27)16-20)18-29(14-12-23-9-6-13-28(23)2)26(30)21-10-11-24(31-3)25(17-21)32-4/h5,7-8,10-11,15-17,23H,6,9,12-14,18H2,1-4H3/b19-15+.
What are the key properties of N-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
N-[(E)-3-(3-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-(3-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is sourced from PubChem (CID 59052282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).