N'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]methyl]amino]-1-phenylprop-1-enyl]-N-methyl-N-propylbenzenecarboximidamide

C37H36F5N3O2 — CID 142815187

IUPACN'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]methyl]amino]-1-phenylprop-1-enyl]-N-methyl-N-propylbenzenecarboximidamide
SMILESCCCN(C)/C(=N\C(=C\CN(Cc1ccc2c(c1)OCO2)Cc1cc(C(F)F)ccc1C(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C37H36F5N3O2/c1-3-19-44(2)36(28-12-8-5-9-13-28)43-32(27-10-6-4-7-11-27)18-20-45(23-26-14-17-33-34(21-26)47-25-46-33)24-30-22-29(35(38)39)15-16-31(30)37(40,41)42/h4-18,21-22,35H,3,19-20,23-25H2,1-2H3/b32-18+,43-36-
InChIKeyRZOXLEXNCYSGJW-OLOJXUTHSA-N
MW649.70 g/mol
LogP9.20
Rot. Bonds12

About N'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]methyl]amino]-1-phenylprop-1-enyl]-N-methyl-N-propylbenzenecarboximidamide

N'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]methyl]amino]-1-phenylprop-1-enyl]-N-methyl-N-propylbenzenecarboximidamide (PubChem CID 142815187) has the molecular formula C37H36F5N3O2 and a molecular weight of 649.70 g/mol. Its IUPAC name is N'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]methyl]amino]-1-phenylprop-1-enyl]-N-methyl-N-propylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]methyl]amino]-1-phenylprop-1-enyl]-N-methyl-N-propylbenzenecarboximidamide
PubChem CID142815187
Molecular FormulaC37H36F5N3O2
Molecular Weight649.70 g/mol
Exact Mass649.27
IUPAC NameN'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]methyl]amino]-1-phenylprop-1-enyl]-N-methyl-N-propylbenzenecarboximidamide
SMILESCCCN(C)/C(=N\C(=C\CN(Cc1ccc2c(c1)OCO2)Cc1cc(C(F)F)ccc1C(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C37H36F5N3O2/c1-3-19-44(2)36(28-12-8-5-9-13-28)43-32(27-10-6-4-7-11-27)18-20-45(23-26-14-17-33-34(21-26)47-25-46-33)24-30-22-29(35(38)39)15-16-31(30)37(40,41)42/h4-18,21-22,35H,3,19-20,23-25H2,1-2H3/b32-18+,43-36-
InChIKeyRZOXLEXNCYSGJW-OLOJXUTHSA-N
XLogP9.20
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.70
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-Benzo[1,3]dioxol-5-yl-2,3-dihydro-imidazo[2,1-a]isoquinoline
CID 9971461
6-[(4-Tert-butylphenyl)methyl]-5-(2,4-difluorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
CID 71611096
5-(4-Tert-butylphenyl)-6-[(3,4-difluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 87621247
5-(4-Butylphenyl)-6-[(2-fluorophenyl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 87621364
5-(4-Tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;chloride
CID 87621555
5-(4-Tert-butylphenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 87621556
5-Pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;chloride
CID 87621936
5-Pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 87621937
5-Heptyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 87622411
3-(3,4-Dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium
CID 90688959
N'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(E)-4-(1,1,2,2-tetrafluoroethoxy)but-3-enyl]amino]-1-(3-propan-2-ylphenyl)prop-1-enyl]-N,N-dimethylbenzenecarboximidamide;butane;ethane;prop-1-ene
CID 142814989
N'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]methyl]amino]-1-phenylprop-1-enyl]-N-methyl-N-propylbenzenecarboximidamide;fluoromethane
CID 142815186

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]methyl]amino]-1-phenylprop-1-enyl]-N-methyl-N-propylbenzenecarboximidamide?
The IUPAC name of N'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]methyl]amino]-1-phenylprop-1-enyl]-N-methyl-N-propylbenzenecarboximidamide (CID 142815187) is N'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]methyl]amino]-1-phenylprop-1-enyl]-N-methyl-N-propylbenzenecarboximidamide.
What is the SMILES notation for N'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]methyl]amino]-1-phenylprop-1-enyl]-N-methyl-N-propylbenzenecarboximidamide?
The canonical SMILES for N'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]methyl]amino]-1-phenylprop-1-enyl]-N-methyl-N-propylbenzenecarboximidamide is CCCN(C)/C(=N\C(=C\CN(Cc1ccc2c(c1)OCO2)Cc1cc(C(F)F)ccc1C(F)(F)F)c1ccccc1)c1ccccc1.
What is the InChIKey of N'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]methyl]amino]-1-phenylprop-1-enyl]-N-methyl-N-propylbenzenecarboximidamide?
The InChIKey is RZOXLEXNCYSGJW-OLOJXUTHSA-N. The full InChI is InChI=1S/C37H36F5N3O2/c1-3-19-44(2)36(28-12-8-5-9-13-28)43-32(27-10-6-4-7-11-27)18-20-45(23-26-14-17-33-34(21-26)47-25-46-33)24-30-22-29(35(38)39)15-16-31(30)37(40,41)42/h4-18,21-22,35H,3,19-20,23-25H2,1-2H3/b32-18+,43-36-.
What are the key properties of N'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]methyl]amino]-1-phenylprop-1-enyl]-N-methyl-N-propylbenzenecarboximidamide?
N'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]methyl]amino]-1-phenylprop-1-enyl]-N-methyl-N-propylbenzenecarboximidamide has a molecular weight of 649.70 g/mol, XLogP of 9.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[[5-(difluoromethyl)-2-(trifluoromethyl)phenyl]methyl]amino]-1-phenylprop-1-enyl]-N-methyl-N-propylbenzenecarboximidamide is sourced from PubChem (CID 142815187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).