1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide

C18H27IN4O — CID 111848824

IUPAC1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1ccc(CN2CCOCC2)cc1)NCC.I
InChIInChI=1S/C18H26N4O.HI/c1-3-9-20-18(19-4-2)21-14-16-5-7-17(8-6-16)15-22-10-12-23-13-11-22;/h1,5-8H,4,9-15H2,2H3,(H2,19,20,21);1H
InChIKeyJIQKVBLQWCKLMD-UHFFFAOYSA-N
MW442.35 g/mol
LogP1.83
Rot. Bonds6

About 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide

1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 111848824) has the molecular formula C18H27IN4O and a molecular weight of 442.35 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID111848824
Molecular FormulaC18H27IN4O
Molecular Weight442.35 g/mol
Exact Mass442.12
IUPAC Name1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N/Cc1ccc(CN2CCOCC2)cc1)NCC.I
InChIInChI=1S/C18H26N4O.HI/c1-3-9-20-18(19-4-2)21-14-16-5-7-17(8-6-16)15-22-10-12-23-13-11-22;/h1,5-8H,4,9-15H2,2H3,(H2,19,20,21);1H
InChIKeyJIQKVBLQWCKLMD-UHFFFAOYSA-N
XLogP1.83
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 51.83
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130155
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126755
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929270
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111132165
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111002315
1-ethyl-3-(2-methylsulfanylethyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111344421
1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111161915
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929271
1-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411744
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111658095
1-ethyl-3-(4-methylpentyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111943045
1-ethyl-3-(3-methoxypropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110975953

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide (CID 111848824) is 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N/Cc1ccc(CN2CCOCC2)cc1)NCC.I.
What is the InChIKey of 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is JIQKVBLQWCKLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O.HI/c1-3-9-20-18(19-4-2)21-14-16-5-7-17(8-6-16)15-22-10-12-23-13-11-22;/h1,5-8H,4,9-15H2,2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 442.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 111848824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).