1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[ethyl(2-ethylpentyl)amino]-5-nitro-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine

C26H34F6N8O2 — CID 143578957

IUPAC1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[ethyl(2-ethylpentyl)amino]-5-nitro-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine
SMILESCCCC(CC)CN(CC)c1ncc([N+](=O)[O-])cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N=N/C
InChIInChI=1S/C26H34F6N8O2/c1-5-8-17(6-2)14-38(7-3)23-19(11-22(13-35-23)40(41)42)16-39(24(33)36-37-34-4)15-18-9-20(25(27,28)29)12-21(10-18)26(30,31)32/h9-13,17H,5-8,14-16H2,1-4H3,(H2,33,34,36)
InChIKeyFMFNNTIYNXHGKH-UHFFFAOYSA-N
MW604.60 g/mol
LogP6.99
Rot. Bonds13

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[ethyl(2-ethylpentyl)amino]-5-nitro-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[ethyl(2-ethylpentyl)amino]-5-nitro-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine (PubChem CID 143578957) has the molecular formula C26H34F6N8O2 and a molecular weight of 604.60 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[ethyl(2-ethylpentyl)amino]-5-nitro-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine.

Molecular Properties

Compound Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[ethyl(2-ethylpentyl)amino]-5-nitro-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine
PubChem CID143578957
Molecular FormulaC26H34F6N8O2
Molecular Weight604.60 g/mol
Exact Mass604.27
IUPAC Name1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[ethyl(2-ethylpentyl)amino]-5-nitro-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine
SMILESCCCC(CC)CN(CC)c1ncc([N+](=O)[O-])cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N=N/C
InChIInChI=1S/C26H34F6N8O2/c1-5-8-17(6-2)14-38(7-3)23-19(11-22(13-35-23)40(41)42)16-39(24(33)36-37-34-4)15-18-9-20(25(27,28)29)12-21(10-18)26(30,31)32/h9-13,17H,5-8,14-16H2,1-4H3,(H2,33,34,36)
InChIKeyFMFNNTIYNXHGKH-UHFFFAOYSA-N
XLogP6.99
TPSA125.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5-ethyl-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine
CID 143578975
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentyl(ethyl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]guanidine
CID 143494114
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[ethyl(2-ethylpentyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1,3-oxazol-2-amine
CID 89377542
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[butyl(ethyl)amino]quinolin-3-yl]methyl]guanidine
CID 144627435
3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 62097858
N'-hydroxy-2-[methyl(2-methylbutyl)amino]-5-nitropyridine-3-carboximidamide
CID 76935187
2-[amino(methyl)amino]-1-[[2-[bis(cyclopropylmethyl)amino]-8-ethylquinolin-3-yl]methyl]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]guanidine
CID 130282150
2-amino-N-ethyl-5-nitro-N-propylpyridine-3-carboxamide
CID 104585991
1-[(3-chloro-5-nitro-2-pyridinyl)-ethylamino]-2-methylpropan-2-ol
CID 113238823
2-[(3-carbamoyl-5-nitro-2-pyridinyl)-propylamino]acetic acid
CID 62097695
(1R,2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-nitrobutan-1-ol
CID 53363737
2-[amino(methyl)amino]-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydroquinolin-3-yl]methyl]guanidine
CID 130282236

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[ethyl(2-ethylpentyl)amino]-5-nitro-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine?
The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[ethyl(2-ethylpentyl)amino]-5-nitro-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine (CID 143578957) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[ethyl(2-ethylpentyl)amino]-5-nitro-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine.
What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[ethyl(2-ethylpentyl)amino]-5-nitro-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine?
The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[ethyl(2-ethylpentyl)amino]-5-nitro-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine is CCCC(CC)CN(CC)c1ncc([N+](=O)[O-])cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)/C(N)=N/N=N/C.
What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[ethyl(2-ethylpentyl)amino]-5-nitro-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine?
The InChIKey is FMFNNTIYNXHGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F6N8O2/c1-5-8-17(6-2)14-38(7-3)23-19(11-22(13-35-23)40(41)42)16-39(24(33)36-37-34-4)15-18-9-20(25(27,28)29)12-21(10-18)26(30,31)32/h9-13,17H,5-8,14-16H2,1-4H3,(H2,33,34,36).
What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[ethyl(2-ethylpentyl)amino]-5-nitro-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine?
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[ethyl(2-ethylpentyl)amino]-5-nitro-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine has a molecular weight of 604.60 g/mol, XLogP of 6.99, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[2-[ethyl(2-ethylpentyl)amino]-5-nitro-3-pyridinyl]methyl]-2-(methyldiazenyl)guanidine is sourced from PubChem (CID 143578957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).