3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide

C17H35IN4 — CID 109495870

IUPAC3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CCN1CCCCC1C)NCC.I
InChIInChI=1S/C17H34N4.HI/c1-5-7-9-13-20(4)17(18-6-2)19-12-15-21-14-10-8-11-16(21)3;/h5,16H,1,6-15H2,2-4H3,(H,18,19);1H
InChIKeyVADDELHBSMGNCP-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.34
Rot. Bonds8

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

3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109495870) has the molecular formula C17H35IN4 and a molecular weight of 422.40 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide
PubChem CID109495870
Molecular FormulaC17H35IN4
Molecular Weight422.40 g/mol
Exact Mass422.19
IUPAC Name3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CCN1CCCCC1C)NCC.I
InChIInChI=1S/C17H34N4.HI/c1-5-7-9-13-20(4)17(18-6-2)19-12-15-21-14-10-8-11-16(21)3;/h5,16H,1,6-15H2,2-4H3,(H,18,19);1H
InChIKeyVADDELHBSMGNCP-UHFFFAOYSA-N
XLogP3.34
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
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

3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499511
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925929
3-ethyl-1-methyl-1-pent-4-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109498319
3-ethyl-1-methyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-pent-4-enylguanidine;hydroiodide
CID 109497739
3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109483318
3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 109497966
2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498597
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109498492
3-ethyl-1-hept-6-enyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 109483158
3-ethyl-1-methyl-2-[2-(oxolan-2-ylmethoxy)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496849
2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484295
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine
CID 109496490

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide (CID 109495870) is 3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/CCN1CCCCC1C)NCC.I.
What is the InChIKey of 3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is VADDELHBSMGNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4.HI/c1-5-7-9-13-20(4)17(18-6-2)19-12-15-21-14-10-8-11-16(21)3;/h5,16H,1,6-15H2,2-4H3,(H,18,19);1H.
What are the key properties of 3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide?
3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 422.40 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109495870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).