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

C27H35FN2O4 — CID 155982385

IUPACN-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)c(OC)c1OC
InChIInChI=1S/C27H35FN2O4/c1-19(17-20-9-6-7-11-23(20)28)18-30(16-14-21-10-8-15-29(21)2)27(31)22-12-13-24(32-3)26(34-5)25(22)33-4/h6-7,9,11-13,17,21H,8,10,14-16,18H2,1-5H3/b19-17+
InChIKeyFDGCQADHUTXZCL-HTXNQAPBSA-N
MW470.59 g/mol
LogP4.88
Rot. Bonds10

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

N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (PubChem CID 155982385) has the molecular formula C27H35FN2O4 and a molecular weight of 470.59 g/mol. Its IUPAC name is N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
PubChem CID155982385
Molecular FormulaC27H35FN2O4
Molecular Weight470.59 g/mol
Exact Mass470.26
IUPAC NameN-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)c(OC)c1OC
InChIInChI=1S/C27H35FN2O4/c1-19(17-20-9-6-7-11-23(20)28)18-30(16-14-21-10-8-15-29(21)2)27(31)22-12-13-24(32-3)26(34-5)25(22)33-4/h6-7,9,11-13,17,21H,8,10,14-16,18H2,1-5H3/b19-17+
InChIKeyFDGCQADHUTXZCL-HTXNQAPBSA-N
XLogP4.88
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 155982383
3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 68703499
N-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 59052282
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-[2-(1-methylpyrrolidin-2-yl)ethyl]-N-[(E)-3-phenylbut-2-enyl]benzamide
CID 59052012
N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide
CID 59131210
N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxy-N-[[(2S)-1-(oxan-4-ylmethyl)pyrrolidin-2-yl]methyl]benzamide
CID 10076452
N-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide
CID 69175482
3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 91252358
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
tert-butyl 4-[(2R)-2-[[[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-(3,4,5-trimethoxybenzoyl)amino]methyl]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 68681944
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 47416436

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The IUPAC name of N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (CID 155982385) is N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.
What is the SMILES notation for N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The canonical SMILES for N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is COc1ccc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)c(OC)c1OC.
What is the InChIKey of N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The InChIKey is FDGCQADHUTXZCL-HTXNQAPBSA-N. The full InChI is InChI=1S/C27H35FN2O4/c1-19(17-20-9-6-7-11-23(20)28)18-30(16-14-21-10-8-15-29(21)2)27(31)22-12-13-24(32-3)26(34-5)25(22)33-4/h6-7,9,11-13,17,21H,8,10,14-16,18H2,1-5H3/b19-17+.
What are the key properties of N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide has a molecular weight of 470.59 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is sourced from PubChem (CID 155982385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).