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

C34H37F4N3O3 — CID 142815388

IUPACN-[(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
SMILESC/N=C(/N/C(=C/CN(CC/C=C(\C)OC(F)(F)C(F)F)Cc1ccc2c(c1)OCO2)c1cc(C)cc(C)c1)c1ccccc1
InChIInChI=1S/C34H37F4N3O3/c1-23-17-24(2)19-28(18-23)29(40-32(39-4)27-10-6-5-7-11-27)14-16-41(15-8-9-25(3)44-34(37,38)33(35)36)21-26-12-13-30-31(20-26)43-22-42-30/h5-7,9-14,17-20,33H,8,15-16,21-22H2,1-4H3,(H,39,40)/b25-9+,29-14+
InChIKeyYGCVGPWQKBVBHP-JATYAECMSA-N
MW611.68 g/mol
LogP7.71
Rot. Bonds13

About 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

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 (PubChem CID 142815388) has the molecular formula C34H37F4N3O3 and a molecular weight of 611.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID142815388
Molecular FormulaC34H37F4N3O3
Molecular Weight611.68 g/mol
Exact Mass611.28
IUPAC NameN-[(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
SMILESC/N=C(/N/C(=C/CN(CC/C=C(\C)OC(F)(F)C(F)F)Cc1ccc2c(c1)OCO2)c1cc(C)cc(C)c1)c1ccccc1
InChIInChI=1S/C34H37F4N3O3/c1-23-17-24(2)19-28(18-23)29(40-32(39-4)27-10-6-5-7-11-27)14-16-41(15-8-9-25(3)44-34(37,38)33(35)36)21-26-12-13-30-31(20-26)43-22-42-30/h5-7,9-14,17-20,33H,8,15-16,21-22H2,1-4H3,(H,39,40)/b25-9+,29-14+
InChIKeyYGCVGPWQKBVBHP-JATYAECMSA-N
XLogP7.71
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.68
LogP ≤ 57.71
H-Bond Donors ≤ 51
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-Benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine;hydrochloride
CID 137640029
N'-[(3,5-dimethylphenyl)methyl]-2,2-difluoro-1,3-benzodioxole-5-carboximidamide
CID 20706449
3-(3,4-Dimethoxyphenyl)-4-methyl-8-[[3-(trifluoromethyl)phenyl]methyl]imidazo[1,2-a]pyrazin-4-ium
CID 90688959
3-(1,3-Benzodioxol-5-ylmethyl)-2-phenylquinazolin-4-imine
CID 121448956
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
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
2-[2,2-Difluoro-7-(1-methyl-2,3,4,7-tetrahydroazepin-5-yl)-1,3-benzodioxol-5-yl]-4-methyl-6-methylimino-1,3-dihydropyrimidin-2-amine
CID 176091885
1-(1,3-Benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268290
1-(1,3-Benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268291
1-(1,3-Benzodioxol-5-ylmethyl)-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111846081
1-(1,3-Benzodioxol-5-ylmethyl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111866746

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 142815388) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(/N/C(=C/CN(CC/C=C(\C)OC(F)(F)C(F)F)Cc1ccc2c(c1)OCO2)c1cc(C)cc(C)c1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is YGCVGPWQKBVBHP-JATYAECMSA-N. The full InChI is InChI=1S/C34H37F4N3O3/c1-23-17-24(2)19-28(18-23)29(40-32(39-4)27-10-6-5-7-11-27)14-16-41(15-8-9-25(3)44-34(37,38)33(35)36)21-26-12-13-30-31(20-26)43-22-42-30/h5-7,9-14,17-20,33H,8,15-16,21-22H2,1-4H3,(H,39,40)/b25-9+,29-14+.
What are the key properties of 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?
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 has a molecular weight of 611.68 g/mol, XLogP of 7.71, 13 rotatable bonds, 1 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)pent-3-enyl]amino]-1-(3,5-dimethylphenyl)prop-1-enyl]-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 142815388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).