1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide

C16H27IN4O3 — CID 111763894

IUPAC1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCc1ccc([N+](=O)[O-])cc1)NC(C)COC.I
InChIInChI=1S/C16H26N4O3.HI/c1-13(12-23-3)19-16(17-2)18-11-5-4-6-14-7-9-15(10-8-14)20(21)22;/h7-10,13H,4-6,11-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyCUQDKGKFRKJWEA-UHFFFAOYSA-N
MW450.32 g/mol
LogP2.74
Rot. Bonds9

About 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide (PubChem CID 111763894) has the molecular formula C16H27IN4O3 and a molecular weight of 450.32 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
PubChem CID111763894
Molecular FormulaC16H27IN4O3
Molecular Weight450.32 g/mol
Exact Mass450.11
IUPAC Name1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCc1ccc([N+](=O)[O-])cc1)NC(C)COC.I
InChIInChI=1S/C16H26N4O3.HI/c1-13(12-23-3)19-16(17-2)18-11-5-4-6-14-7-9-15(10-8-14)20(21)22;/h7-10,13H,4-6,11-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyCUQDKGKFRKJWEA-UHFFFAOYSA-N
XLogP2.74
TPSA88.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-(4-nitrophenyl)butyl]-3-propylguanidine
CID 111763509
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235810
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine
CID 111759371
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471467
methyl 4-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111236302
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111236106
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111234442
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111764690
1-(2-methoxyethyl)-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 110941216
1-heptan-2-yl-2-methyl-3-[(4-nitrophenyl)methyl]guanidine
CID 111195840
N'-methyl-N-[4-(4-nitrophenyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111444456
1-[5-(diethylamino)pentan-2-yl]-3-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111761227

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide (CID 111763894) is 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide is C/N=C(/NCCCCc1ccc([N+](=O)[O-])cc1)NC(C)COC.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
The InChIKey is CUQDKGKFRKJWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O3.HI/c1-13(12-23-3)19-16(17-2)18-11-5-4-6-14-7-9-15(10-8-14)20(21)22;/h7-10,13H,4-6,11-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide has a molecular weight of 450.32 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111763894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).