1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C19H41IN4O — CID 111718875

IUPAC1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCCC1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C19H40N4O.HI/c1-5-20-19(22-13-11-18(17(3)4)24-6-2)21-12-7-8-14-23-15-9-10-16-23;/h17-18H,5-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyIRFOKOUALPVQDV-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.49
Rot. Bonds12

About 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111718875) 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-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
PubChem CID111718875
Molecular FormulaC19H41IN4O
Molecular Weight468.47 g/mol
Exact Mass468.23
IUPAC Name1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CCCC1)NCCC(OCC)C(C)C.I
InChIInChI=1S/C19H40N4O.HI/c1-5-20-19(22-13-11-18(17(3)4)24-6-2)21-12-7-8-14-23-15-9-10-16-23;/h17-18H,5-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyIRFOKOUALPVQDV-UHFFFAOYSA-N
XLogP3.49
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
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-[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-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111717863
2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-methylpentyl)-3-ethylguanidine;hydroiodide
CID 111717913
1-ethyl-3-(2-methoxyethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110939989
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111717687
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111248500
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111402186
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 111717090
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111717868
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111718139
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111718875) is 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCN/C(=N\CCCCN1CCCC1)NCCC(OCC)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
The InChIKey is IRFOKOUALPVQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4O.HI/c1-5-20-19(22-13-11-18(17(3)4)24-6-2)21-12-7-8-14-23-15-9-10-16-23;/h17-18H,5-16H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 468.47 g/mol, XLogP of 3.49, 12 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-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111718875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).