1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide

C19H41IN4O — CID 111717687

IUPAC1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1CCN(C)CC1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C19H40N4O.HI/c1-6-20-19(22-13-9-18(16(3)4)24-7-2)21-12-8-17-10-14-23(5)15-11-17;/h16-18H,6-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyMASDAFXQQYIIJC-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.34
Rot. Bonds10

About 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111717687) has the molecular formula C19H41IN4O and a molecular weight of 468.47 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111717687
Molecular FormulaC19H41IN4O
Molecular Weight468.47 g/mol
Exact Mass468.23
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCC1CCN(C)CC1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C19H40N4O.HI/c1-6-20-19(22-13-9-18(16(3)4)24-7-2)21-12-8-17-10-14-23(5)15-11-17;/h16-18H,6-15H2,1-5H3,(H2,20,21,22);1H
InChIKeyMASDAFXQQYIIJC-UHFFFAOYSA-N
XLogP3.34
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111718875
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 111718390
1-[3-[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111717919
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111717868
2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717913
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111718441
1-ethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-2-pentylguanidine
CID 111129371
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111718139
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111717863
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
1-ethyl-2-(3-methoxypropyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine
CID 110974125
1-ethyl-2-(2-ethylbutyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111890786

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide (CID 111717687) is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCC1CCN(C)CC1)NCCC(OCC)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is MASDAFXQQYIIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O.HI/c1-6-20-19(22-13-9-18(16(3)4)24-7-2)21-12-8-17-10-14-23(5)15-11-17;/h16-18H,6-15H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 468.47 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111717687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).