2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C16H36IN5O2 — CID 111975360

IUPAC2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCOC(CCN(C)C)C/N=C(\N)NCCCN1CCOCC1.I
InChIInChI=1S/C16H35N5O2.HI/c1-4-23-15(6-9-20(2)3)14-19-16(17)18-7-5-8-21-10-12-22-13-11-21;/h15H,4-14H2,1-3H3,(H3,17,18,19);1H
InChIKeyKFRVHMXKONEOBY-UHFFFAOYSA-N
MW457.40 g/mol
LogP0.59
Rot. Bonds11

About 2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111975360) has the molecular formula C16H36IN5O2 and a molecular weight of 457.40 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111975360
Molecular FormulaC16H36IN5O2
Molecular Weight457.40 g/mol
Exact Mass457.19
IUPAC Name2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCOC(CCN(C)C)C/N=C(\N)NCCCN1CCOCC1.I
InChIInChI=1S/C16H35N5O2.HI/c1-4-23-15(6-9-20(2)3)14-19-16(17)18-7-5-8-21-10-12-22-13-11-21;/h15H,4-14H2,1-3H3,(H3,17,18,19);1H
InChIKeyKFRVHMXKONEOBY-UHFFFAOYSA-N
XLogP0.59
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(3-ethyl-2-morpholin-4-ylpentyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111041688
2-[3-[ethylsulfonyl(methyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111066384
2-[2-(N-methylanilino)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111056428
2-[2-(3-methylphenoxy)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111800215
2-[2-(4-ethylpiperazin-1-yl)propyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111056058
2-(3-ethyl-2-pyrrolidin-1-ylpentyl)-1-(3-morpholin-4-ylpropyl)guanidine
CID 111042205
2-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111055046
1-(4-morpholin-4-ylbutyl)-2-propylguanidine;hydroiodide
CID 111059844
2-[4-(dimethylamino)-2-ethoxybutyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111975291
2-[2-(4-methoxyphenoxy)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111801288
2-[2-(diethylamino)-2-phenylethyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111029708
1-(4-methylpentyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111054905

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111975360) is 2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCOC(CCN(C)C)C/N=C(\N)NCCCN1CCOCC1.I.
What is the InChIKey of 2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is KFRVHMXKONEOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5O2.HI/c1-4-23-15(6-9-20(2)3)14-19-16(17)18-7-5-8-21-10-12-22-13-11-21;/h15H,4-14H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 457.40 g/mol, XLogP of 0.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111975360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).