1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide

C19H35IN4O2 — CID 111717425

IUPAC1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCC)NCCC(OCC)C(C)C.I
InChIInChI=1S/C19H34N4O2.HI/c1-6-20-19(22-13-11-17(15(4)5)24-7-2)23-14-16-10-9-12-21-18(16)25-8-3;/h9-10,12,15,17H,6-8,11,13-14H2,1-5H3,(H2,20,22,23);1H
InChIKeyYHXXUGXARALEEV-UHFFFAOYSA-N
MW478.42 g/mol
LogP3.60
Rot. Bonds11

About 1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111717425) has the molecular formula C19H35IN4O2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111717425
Molecular FormulaC19H35IN4O2
Molecular Weight478.42 g/mol
Exact Mass478.18
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1OCC)NCCC(OCC)C(C)C.I
InChIInChI=1S/C19H34N4O2.HI/c1-6-20-19(22-13-11-17(15(4)5)24-7-2)23-14-16-10-9-12-21-18(16)25-8-3;/h9-10,12,15,17H,6-8,11,13-14H2,1-5H3,(H2,20,22,23);1H
InChIKeyYHXXUGXARALEEV-UHFFFAOYSA-N
XLogP3.60
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111717408
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939194
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111718617
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474282
1-[3-[[[[(3-ethoxy-4-methylpentyl)amino]-(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111717621
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004612
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544312
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111717887
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111588726
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111353506
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217032
1-[(2-chlorophenyl)methyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
CID 111175173

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide (CID 111717425) is 1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCC)NCCC(OCC)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is YHXXUGXARALEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O2.HI/c1-6-20-19(22-13-11-17(15(4)5)24-7-2)23-14-16-10-9-12-21-18(16)25-8-3;/h9-10,12,15,17H,6-8,11,13-14H2,1-5H3,(H2,20,22,23);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 478.42 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111717425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).