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

C44H61F4N3O3 — CID 142814989

IUPACN'-[(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
SMILESC=CC.CC.CC(C)c1cccc(C(=C\CN(CC/C=C/OC(F)(F)C(F)F)Cc2ccc3c(c2)OCO3)/N=C(/c2ccccc2)N(C)C)c1.CCCC
InChIInChI=1S/C35H39F4N3O3.C4H10.C3H6.C2H6/c1-25(2)28-13-10-14-29(22-28)30(40-33(41(3)4)27-11-6-5-7-12-27)17-19-42(18-8-9-20-45-35(38,39)34(36)37)23-26-15-16-31-32(21-26)44-24-43-31;1-3-4-2;1-3-2;1-2/h5-7,9-17,20-22,25,34H,8,18-19,23-24H2,1-4H3;3-4H2,1-2H3;3H,1H2,2H3;1-2H3/b20-9+,30-17+,40-33-;;;
InChIKeyVNUNTSOXKMUANZ-UJVKFSGGSA-N
MW755.98 g/mol
LogP12.19
Rot. Bonds15

About 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

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 (PubChem CID 142814989) has the molecular formula C44H61F4N3O3 and a molecular weight of 755.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[(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
PubChem CID142814989
Molecular FormulaC44H61F4N3O3
Molecular Weight755.98 g/mol
Exact Mass755.46
IUPAC NameN'-[(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
SMILESC=CC.CC.CC(C)c1cccc(C(=C\CN(CC/C=C/OC(F)(F)C(F)F)Cc2ccc3c(c2)OCO3)/N=C(/c2ccccc2)N(C)C)c1.CCCC
InChIInChI=1S/C35H39F4N3O3.C4H10.C3H6.C2H6/c1-25(2)28-13-10-14-29(22-28)30(40-33(41(3)4)27-11-6-5-7-12-27)17-19-42(18-8-9-20-45-35(38,39)34(36)37)23-26-15-16-31-32(21-26)44-24-43-31;1-3-4-2;1-3-2;1-2/h5-7,9-17,20-22,25,34H,8,18-19,23-24H2,1-4H3;3-4H2,1-2H3;3H,1H2,2H3;1-2H3/b20-9+,30-17+,40-33-;;;
InChIKeyVNUNTSOXKMUANZ-UJVKFSGGSA-N
XLogP12.19
TPSA46.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.98
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5-Benzo[1,3]dioxol-5-yl-2,3-dihydro-imidazo[2,1-a]isoquinoline
CID 9971461
5-Pentadecyl-6-[[4-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 87621937
6-[(3,4-Difluorophenyl)methyl]-5-pentadecyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 87622013
3-(3,4-Dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium
CID 90688959
(Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(4-fluorophenyl)-2-methylbut-1-enyl]but-2-ene-1,2-diamine
CID 142148424
(Z)-1-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-2-N-butyl-2-N-[(E)-1-(3-fluorophenyl)prop-1-enyl]but-2-ene-1,2-diamine
CID 142148562
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
N-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(E)-4-(1,1,2,2-tetrafluoroethoxy)pent-3-enyl]amino]-1-(3,5-dimethylphenyl)prop-1-enyl]-N'-methylbenzenecarboximidamide;pentane;(Z)-pent-2-ene
CID 142815387
N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-3-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]pentan-1-amine
CID 144777808
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
CID 142814990
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
N-[(E)-3-[1,3-benzodioxol-5-ylmethyl-[(3E,5Z)-4-ethoxyocta-3,5,7-trienyl]amino]-1-(4-fluorophenyl)prop-1-enyl]-N'-butylbenzenecarboximidamide
CID 142815204

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC.CC.CC(C)c1cccc(C(=C\CN(CC/C=C/OC(F)(F)C(F)F)Cc2ccc3c(c2)OCO3)/N=C(/c2ccccc2)N(C)C)c1.CCCC.
What is the InChIKey of 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?
The InChIKey is VNUNTSOXKMUANZ-UJVKFSGGSA-N. The full InChI is InChI=1S/C35H39F4N3O3.C4H10.C3H6.C2H6/c1-25(2)28-13-10-14-29(22-28)30(40-33(41(3)4)27-11-6-5-7-12-27)17-19-42(18-8-9-20-45-35(38,39)34(36)37)23-26-15-16-31-32(21-26)44-24-43-31;1-3-4-2;1-3-2;1-2/h5-7,9-17,20-22,25,34H,8,18-19,23-24H2,1-4H3;3-4H2,1-2H3;3H,1H2,2H3;1-2H3/b20-9+,30-17+,40-33-;;;.
What are the key properties of 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?
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 has a molecular weight of 755.98 g/mol, XLogP of 12.19, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142814989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).