2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide

C17H29IN4 — CID 110981952

IUPAC2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CC(Cc1ccccc1)N(C)C)NCC.I
InChIInChI=1S/C17H28N4.HI/c1-5-12-19-17(18-6-2)20-14-16(21(3)4)13-15-10-8-7-9-11-15;/h5,7-11,16H,1,6,12-14H2,2-4H3,(H2,18,19,20);1H
InChIKeyLABILFZJPNCMBC-UHFFFAOYSA-N
MW416.35 g/mol
LogP2.52
Rot. Bonds8

About 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide

2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110981952) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID110981952
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CC(Cc1ccccc1)N(C)C)NCC.I
InChIInChI=1S/C17H28N4.HI/c1-5-12-19-17(18-6-2)20-14-16(21(3)4)13-15-10-8-7-9-11-15;/h5,7-11,16H,1,6,12-14H2,2-4H3,(H2,18,19,20);1H
InChIKeyLABILFZJPNCMBC-UHFFFAOYSA-N
XLogP2.52
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.52
H-Bond Donors ≤ 52
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-(dimethylamino)-3-phenylpropyl]-1,3-diethylguanidine
CID 110924766
2-[2-[benzyl(methyl)amino]propyl]-1-ethyl-3-prop-2-enylguanidine
CID 111779424
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109408986
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110981906
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-3-phenylpropyl]-3-ethylguanidine
CID 111702248
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-ethyl-3-prop-2-enylguanidine
CID 110981907
2-[3-[benzyl(methyl)amino]butyl]-1-ethyl-3-prop-2-enylguanidine
CID 136926221
2-[2-(dimethylamino)-2-phenylethyl]-1,3-diethylguanidine;hydroiodide
CID 110924919
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111533478
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933606
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689113
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283552

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (CID 110981952) is 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CC(Cc1ccccc1)N(C)C)NCC.I.
What is the InChIKey of 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is LABILFZJPNCMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-5-12-19-17(18-6-2)20-14-16(21(3)4)13-15-10-8-7-9-11-15;/h5,7-11,16H,1,6,12-14H2,2-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-3-phenylpropyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110981952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).