1-(3-ethoxypropyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide

C14H32IN3O2 — CID 111714833

IUPAC1-(3-ethoxypropyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/CC(CCO)CC(C)C.I
InChIInChI=1S/C14H31N3O2.HI/c1-4-19-9-5-7-16-14(15)17-11-13(6-8-18)10-12(2)3;/h12-13,18H,4-11H2,1-3H3,(H3,15,16,17);1H
InChIKeyMLFBKYSJSMPWLC-UHFFFAOYSA-N
MW401.33 g/mol
LogP1.98
Rot. Bonds11

About 1-(3-ethoxypropyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (PubChem CID 111714833) has the molecular formula C14H32IN3O2 and a molecular weight of 401.33 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
PubChem CID111714833
Molecular FormulaC14H32IN3O2
Molecular Weight401.33 g/mol
Exact Mass401.15
IUPAC Name1-(3-ethoxypropyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/CC(CCO)CC(C)C.I
InChIInChI=1S/C14H31N3O2.HI/c1-4-19-9-5-7-16-14(15)17-11-13(6-8-18)10-12(2)3;/h12-13,18H,4-11H2,1-3H3,(H3,15,16,17);1H
InChIKeyMLFBKYSJSMPWLC-UHFFFAOYSA-N
XLogP1.98
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111715050
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111715051
2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111031127
1-(3-ethoxypropyl)-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111070337
1-[3-(2-methoxyethoxy)propyl]-2-(2-methylpropyl)guanidine
CID 103646279
1-(3-ethoxypropyl)-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682363
1-(3-ethoxypropyl)-2-[(2S)-2-(4-methylpiperidin-1-yl)propyl]guanidine
CID 95333142
1-[2-(2-butoxyethoxy)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111821808
1-(3-ethoxypropyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111081870
ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111714663
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111715057
1,3-diethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111498077

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide (CID 111714833) is 1-(3-ethoxypropyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is CCOCCCN/C(N)=N/CC(CCO)CC(C)C.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
The InChIKey is MLFBKYSJSMPWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2.HI/c1-4-19-9-5-7-16-14(15)17-11-13(6-8-18)10-12(2)3;/h12-13,18H,4-11H2,1-3H3,(H3,15,16,17);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide has a molecular weight of 401.33 g/mol, XLogP of 1.98, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide is sourced from PubChem (CID 111714833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).