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

C15H31IN4 — CID 136925929

IUPAC1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCCN1CCCCC1C)NCC.I
InChIInChI=1S/C15H30N4.HI/c1-4-10-17-15(16-5-2)18-11-8-13-19-12-7-6-9-14(19)3;/h4,14H,1,5-13H2,2-3H3,(H2,16,17,18);1H
InChIKeyZDKCXSYQAXBKCZ-UHFFFAOYSA-N
MW394.35 g/mol
LogP2.61
Rot. Bonds7

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

1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136925929) has the molecular formula C15H31IN4 and a molecular weight of 394.35 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID136925929
Molecular FormulaC15H31IN4
Molecular Weight394.35 g/mol
Exact Mass394.16
IUPAC Name1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCCN1CCCCC1C)NCC.I
InChIInChI=1S/C15H30N4.HI/c1-4-10-17-15(16-5-2)18-11-8-13-19-12-7-6-9-14(19)3;/h4,14H,1,5-13H2,2-3H3,(H2,16,17,18);1H
InChIKeyZDKCXSYQAXBKCZ-UHFFFAOYSA-N
XLogP2.61
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.61
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

1-(2-cyclopropylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111604744
1-ethyl-3-(2-methoxyethyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110941905
1-butan-2-yl-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110945459
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778815
1-ethyl-3-(5-methoxypentyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371594
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110940001
1-[3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 136925888
3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111370968
1-ethyl-2-(3-methoxypropyl)-3-[2-(2-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 110973782
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 110940002
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111573643
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370345

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide (CID 136925929) is 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CCCN1CCCCC1C)NCC.I.
What is the InChIKey of 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is ZDKCXSYQAXBKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4.HI/c1-4-10-17-15(16-5-2)18-11-8-13-19-12-7-6-9-14(19)3;/h4,14H,1,5-13H2,2-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 394.35 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136925929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).