2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide

C17H29IN4 — CID 136925979

IUPAC2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCCc1ccc(N(C)C)cc1)NCC.I
InChIInChI=1S/C17H28N4.HI/c1-5-13-19-17(18-6-2)20-14-7-8-15-9-11-16(12-10-15)21(3)4;/h5,9-12H,1,6-8,13-14H2,2-4H3,(H2,18,19,20);1H
InChIKeyCENGEADXWXXKSK-UHFFFAOYSA-N
MW416.35 g/mol
LogP3.04
Rot. Bonds8

About 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide

2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136925979) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID136925979
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCCc1ccc(N(C)C)cc1)NCC.I
InChIInChI=1S/C17H28N4.HI/c1-5-13-19-17(18-6-2)20-14-7-8-15-9-11-16(12-10-15)21(3)4;/h5,9-12H,1,6-8,13-14H2,2-4H3,(H2,18,19,20);1H
InChIKeyCENGEADXWXXKSK-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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

2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111126426
N-[2-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927463
2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192511
2-[[4-(dimethylamino)phenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110913807
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922197
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925978
N-[3-[4-(dimethylamino)phenyl]propyl]-N'-prop-2-enyloxamide
CID 16891976
1-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925897
ethyl 4-[[N'-[3-[4-(dimethylamino)phenyl]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328392
1-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925675
1-ethyl-2-[2-(3-fluorophenyl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136926015
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472965

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (CID 136925979) is 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CCCc1ccc(N(C)C)cc1)NCC.I.
What is the InChIKey of 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is CENGEADXWXXKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-5-13-19-17(18-6-2)20-14-7-8-15-9-11-16(12-10-15)21(3)4;/h5,9-12H,1,6-8,13-14H2,2-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(dimethylamino)phenyl]propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136925979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).