2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

C20H25F3IN5O3 — CID 111857081

IUPAC2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCc1ccc(COCC(F)(F)F)cc1.I
InChIInChI=1S/C20H24F3N5O3.HI/c1-24-19(26-11-10-25-17-6-8-18(9-7-17)28(29)30)27-12-15-2-4-16(5-3-15)13-31-14-20(21,22)23;/h2-9,25H,10-14H2,1H3,(H2,24,26,27);1H
InChIKeyOKGZJUCOBNFHAJ-UHFFFAOYSA-N
MW567.35 g/mol
LogP4.07
Rot. Bonds10

About 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111857081) has the molecular formula C20H25F3IN5O3 and a molecular weight of 567.35 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111857081
Molecular FormulaC20H25F3IN5O3
Molecular Weight567.35 g/mol
Exact Mass567.10
IUPAC Name2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCc1ccc(COCC(F)(F)F)cc1.I
InChIInChI=1S/C20H24F3N5O3.HI/c1-24-19(26-11-10-25-17-6-8-18(9-7-17)28(29)30)27-12-15-2-4-16(5-3-15)13-31-14-20(21,22)23;/h2-9,25H,10-14H2,1H3,(H2,24,26,27);1H
InChIKeyOKGZJUCOBNFHAJ-UHFFFAOYSA-N
XLogP4.07
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.35
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871548
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111131377
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474026
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871558
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999948
2-methyl-1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111999949
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111233520
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111844259
2-methyl-1-pent-3-enyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111587912
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856515
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126
1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110941216

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111857081) is 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)NCc1ccc(COCC(F)(F)F)cc1.I.
What is the InChIKey of 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is OKGZJUCOBNFHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O3.HI/c1-24-19(26-11-10-25-17-6-8-18(9-7-17)28(29)30)27-12-15-2-4-16(5-3-15)13-31-14-20(21,22)23;/h2-9,25H,10-14H2,1H3,(H2,24,26,27);1H.
What are the key properties of 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 567.35 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-nitroanilino)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111857081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).