1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide

C16H33IN4 — CID 136925529

IUPAC1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCCCN1CCCC(C)C1)NCC.I
InChIInChI=1S/C16H32N4.HI/c1-4-10-18-16(17-5-2)19-11-6-7-12-20-13-8-9-15(3)14-20;/h4,15H,1,5-14H2,2-3H3,(H2,17,18,19);1H
InChIKeyOERBKSVQEJLCPG-UHFFFAOYSA-N
MW408.37 g/mol
LogP2.86
Rot. Bonds8

About 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136925529) has the molecular formula C16H33IN4 and a molecular weight of 408.37 g/mol. Its IUPAC name is 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID136925529
Molecular FormulaC16H33IN4
Molecular Weight408.37 g/mol
Exact Mass408.17
IUPAC Name1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCCCN1CCCC(C)C1)NCC.I
InChIInChI=1S/C16H32N4.HI/c1-4-10-18-16(17-5-2)19-11-6-7-12-20-13-8-9-15(3)14-20;/h4,15H,1,5-14H2,2-3H3,(H2,17,18,19);1H
InChIKeyOERBKSVQEJLCPG-UHFFFAOYSA-N
XLogP2.86
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.86
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925487
1-tert-butyl-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110964986
1-butyl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111151127
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628117
N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955493
1-butan-2-yl-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110943569
N-[2-[[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111926958
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111919520
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111652568
1-ethyl-2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine
CID 110979553
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111693393
4-acetyl-N-ethyl-N'-[4-(3-methylpiperidin-1-yl)butyl]piperazine-1-carboximidamide
CID 110962687

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide (CID 136925529) is 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CCCCN1CCCC(C)C1)NCC.I.
What is the InChIKey of 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is OERBKSVQEJLCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4.HI/c1-4-10-18-16(17-5-2)19-11-6-7-12-20-13-8-9-15(3)14-20;/h4,15H,1,5-14H2,2-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 408.37 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136925529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).