N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C25H28F2N2O3 — CID 59052428

IUPACN-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=C\c1ccc(F)cc1F)CN(CCC1CCCN1C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H28F2N2O3/c1-17(12-18-5-7-20(26)14-22(18)27)15-29(11-9-21-4-3-10-28(21)2)25(30)19-6-8-23-24(13-19)32-16-31-23/h5-8,12-14,21H,3-4,9-11,15-16H2,1-2H3/b17-12+
InChIKeyLGXNUYMZXQMEGB-SFQUDFHCSA-N
MW442.51 g/mol
LogP4.72
Rot. Bonds7

About N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 59052428) has the molecular formula C25H28F2N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID59052428
Molecular FormulaC25H28F2N2O3
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC NameN-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC/C(=C\c1ccc(F)cc1F)CN(CCC1CCCN1C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H28F2N2O3/c1-17(12-18-5-7-20(26)14-22(18)27)15-29(11-9-21-4-3-10-28(21)2)25(30)19-6-8-23-24(13-19)32-16-31-23/h5-8,12-14,21H,3-4,9-11,15-16H2,1-2H3/b17-12+
InChIKeyLGXNUYMZXQMEGB-SFQUDFHCSA-N
XLogP4.72
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
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-fluorophenyl)-2-methylprop-2-enyl]-2,3,4-trimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 155982385
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-(2-methyl-3-phenylprop-2-enyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 68703499
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
N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3-(difluoromethoxy)-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-4-methoxybenzamide
CID 10008014
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
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
3-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 110867653
tert-butyl N-[2-[[2-[[[4-(difluoromethoxy)-3-methoxybenzoyl]-[3-(2,4-difluorophenyl)-2-methylprop-2-enyl]amino]methyl]pyrrolidin-1-yl]methyl]cyclopentyl]carbamate
CID 78037466
N-butyl-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 18734542

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 59052428) is N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide is C/C(=C\c1ccc(F)cc1F)CN(CCC1CCCN1C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LGXNUYMZXQMEGB-SFQUDFHCSA-N. The full InChI is InChI=1S/C25H28F2N2O3/c1-17(12-18-5-7-20(26)14-22(18)27)15-29(11-9-21-4-3-10-28(21)2)25(30)19-6-8-23-24(13-19)32-16-31-23/h5-8,12-14,21H,3-4,9-11,15-16H2,1-2H3/b17-12+.
What are the key properties of N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 442.51 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 59052428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).