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

C19H26IN5O3 — CID 111282754

IUPAC1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C19H25N5O3.HI/c1-20-19(23(2)14-15-6-4-5-7-18(15)27-3)22-13-12-21-16-8-10-17(11-9-16)24(25)26;/h4-11,21H,12-14H2,1-3H3,(H,20,22);1H
InChIKeyMUSZPMOKIJOCEL-UHFFFAOYSA-N
MW499.35 g/mol
LogP3.34
Rot. Bonds8

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

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (PubChem CID 111282754) has the molecular formula C19H26IN5O3 and a molecular weight of 499.35 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
PubChem CID111282754
Molecular FormulaC19H26IN5O3
Molecular Weight499.35 g/mol
Exact Mass499.11
IUPAC Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C19H25N5O3.HI/c1-20-19(23(2)14-15-6-4-5-7-18(15)27-3)22-13-12-21-16-8-10-17(11-9-16)24(25)26;/h4-11,21H,12-14H2,1-3H3,(H,20,22);1H
InChIKeyMUSZPMOKIJOCEL-UHFFFAOYSA-N
XLogP3.34
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.35
LogP ≤ 53.34
H-Bond Donors ≤ 52
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

1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111297457
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111339965
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111282110
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111216540
methyl 3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111281650
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfanylethyl)guanidine
CID 111282719
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111281134
tert-butyl N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111281706
4-methoxy-N-[2-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 111282013
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 109456410
3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282663

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide (CID 111282754) is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is C/N=C(/NCCNc1ccc([N+](=O)[O-])cc1)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
The InChIKey is MUSZPMOKIJOCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.HI/c1-20-19(23(2)14-15-6-4-5-7-18(15)27-3)22-13-12-21-16-8-10-17(11-9-16)24(25)26;/h4-11,21H,12-14H2,1-3H3,(H,20,22);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide has a molecular weight of 499.35 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111282754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).