2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide

C16H29IN4 — CID 111135292

IUPAC2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)C)NCCc1ccccc1.I
InChIInChI=1S/C16H28N4.HI/c1-4-17-16(18-12-8-14-20(2)3)19-13-11-15-9-6-5-7-10-15;/h5-7,9-10H,4,8,11-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyATYBXEVUQMOQPI-UHFFFAOYSA-N
MW404.34 g/mol
LogP2.35
Rot. Bonds8

About 2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide

2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111135292) has the molecular formula C16H29IN4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111135292
Molecular FormulaC16H29IN4
Molecular Weight404.34 g/mol
Exact Mass404.14
IUPAC Name2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN(C)C)NCCc1ccccc1.I
InChIInChI=1S/C16H28N4.HI/c1-4-17-16(18-12-8-14-20(2)3)19-13-11-15-9-6-5-7-10-15;/h5-7,9-10H,4,8,11-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyATYBXEVUQMOQPI-UHFFFAOYSA-N
XLogP2.35
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111196363
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111396279
2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111394956
1-[3-(dimethylamino)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135588
1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111200249
N-[4-[2-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111199705
1-ethyl-3-(2-phenylethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111510581
1,3-diethyl-2-(2-phenylethyl)guanidine
CID 110913976
1,3-diethyl-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 110924966
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111760825
1-(2-aminoethyl)-2-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 162471610
1-butyl-2-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111150960

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide (CID 111135292) is 2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CCCN(C)C)NCCc1ccccc1.I.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is ATYBXEVUQMOQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.HI/c1-4-17-16(18-12-8-14-20(2)3)19-13-11-15-9-6-5-7-10-15;/h5-7,9-10H,4,8,11-14H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide?
2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 404.34 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111135292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).