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

C25H31FN2O3 — CID 155982383

IUPACN-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)ccc1O
InChIInChI=1S/C25H31FN2O3/c1-18(15-19-7-4-5-9-22(19)26)17-28(14-12-21-8-6-13-27(21)2)25(30)20-10-11-23(29)24(16-20)31-3/h4-5,7,9-11,15-16,21,29H,6,8,12-14,17H2,1-3H3/b18-15+
InChIKeyOAASUOJYLLGGLE-OBGWFSINSA-N
MW426.53 g/mol
LogP4.57
Rot. Bonds8

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

N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (PubChem CID 155982383) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
PubChem CID155982383
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC NameN-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCOc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)ccc1O
InChIInChI=1S/C25H31FN2O3/c1-18(15-19-7-4-5-9-22(19)26)17-28(14-12-21-8-6-13-27(21)2)25(30)20-10-11-23(29)24(16-20)31-3/h4-5,7,9-11,15-16,21,29H,6,8,12-14,17H2,1-3H3/b18-15+
InChIKeyOAASUOJYLLGGLE-OBGWFSINSA-N
XLogP4.57
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 59052282
3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 68703499
N-[(E)-3-(2,4-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-[[1-[(4-aminocyclohexyl)methyl]pyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxybenzamide
CID 69175482
N-[[(2R)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-3,4,5-trimethoxybenzamide
CID 59131210
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
N-[[(2S)-1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-3-(difluoromethoxy)-N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-4-methoxybenzamide
CID 10008014
3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 91252358
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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The IUPAC name of N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (CID 155982383) is N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.
What is the SMILES notation for N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The canonical SMILES for N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)ccc1O.
What is the InChIKey of N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The InChIKey is OAASUOJYLLGGLE-OBGWFSINSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-18(15-19-7-4-5-9-22(19)26)17-28(14-12-21-8-6-13-27(21)2)25(30)20-10-11-23(29)24(16-20)31-3/h4-5,7,9-11,15-16,21,29H,6,8,12-14,17H2,1-3H3/b18-15+.
What are the key properties of N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
N-[(E)-3-(2-fluorophenyl)-2-methylprop-2-enyl]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide has a molecular weight of 426.53 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 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]-4-hydroxy-3-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is sourced from PubChem (CID 155982383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).