2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

C17H29IN4 — CID 111803964

IUPAC2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC(C)(C)NC(C)c1ccccc1.I
InChIInChI=1S/C17H28N4.HI/c1-13(2)11-19-16(18)20-12-17(4,5)21-14(3)15-9-7-6-8-10-15;/h6-10,14,21H,1,11-12H2,2-5H3,(H3,18,19,20);1H
InChIKeySKBUSPPXTXDYFF-UHFFFAOYSA-N
MW416.35 g/mol
LogP3.21
Rot. Bonds7

About 2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111803964) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111803964
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC(C)(C)NC(C)c1ccccc1.I
InChIInChI=1S/C17H28N4.HI/c1-13(2)11-19-16(18)20-12-17(4,5)21-14(3)15-9-7-6-8-10-15;/h6-10,14,21H,1,11-12H2,2-5H3,(H3,18,19,20);1H
InChIKeySKBUSPPXTXDYFF-UHFFFAOYSA-N
XLogP3.21
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methyl-2-(1-phenylethylamino)propyl]-1-propylguanidine
CID 111803971
1-(2-methoxyethyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide
CID 111111871
1-(3-ethoxypropyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine;hydroiodide
CID 111803912
1-(2-methylprop-2-enyl)-2-(2-phenylpropyl)guanidine
CID 136924616
1-(4-methylphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
CID 111803955
2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111803927
2-(3-methyl-2-phenylbutyl)-1-(2-methylprop-2-enyl)guanidine
CID 136921150
1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111812851
2-[2-(2-chlorophenyl)-2-methylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111100275
1-(3,4-dimethoxyphenyl)-2-[2-methyl-2-(1-phenylethylamino)propyl]guanidine
CID 111803947
2-[2-ethyl-2-(1-phenylethylamino)butyl]-1-propylguanidine;hydroiodide
CID 111810371
4-methyl-N'-[2-methyl-2-(1-phenylethylamino)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111111877

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111803964) is 2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/CC(C)(C)NC(C)c1ccccc1.I.
What is the InChIKey of 2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is SKBUSPPXTXDYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-13(2)11-19-16(18)20-12-17(4,5)21-14(3)15-9-7-6-8-10-15;/h6-10,14,21H,1,11-12H2,2-5H3,(H3,18,19,20);1H.
What are the key properties of 2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111803964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).