1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C19H30IN7O — CID 111187346

IUPAC1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCCN1CCOCC1.I
InChIInChI=1S/C19H29N7O.HI/c1-2-21-19(22-6-7-25-8-10-27-11-9-25)23-13-17-4-3-5-18(12-17)14-26-16-20-15-24-26;/h3-5,12,15-16H,2,6-11,13-14H2,1H3,(H2,21,22,23);1H
InChIKeyQUYJRPVJUUQXAR-UHFFFAOYSA-N
MW499.40 g/mol
LogP1.33
Rot. Bonds8

About 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111187346) has the molecular formula C19H30IN7O and a molecular weight of 499.40 g/mol. Its IUPAC name is 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111187346
Molecular FormulaC19H30IN7O
Molecular Weight499.40 g/mol
Exact Mass499.16
IUPAC Name1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCCN1CCOCC1.I
InChIInChI=1S/C19H29N7O.HI/c1-2-21-19(22-6-7-25-8-10-27-11-9-25)23-13-17-4-3-5-18(12-17)14-26-16-20-15-24-26;/h3-5,12,15-16H,2,6-11,13-14H2,1H3,(H2,21,22,23);1H
InChIKeyQUYJRPVJUUQXAR-UHFFFAOYSA-N
XLogP1.33
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111188097
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111658150
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111313612
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227205
1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111643990
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547
1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110973409
1-ethyl-3-(2-piperidin-1-ylethyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111416126
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971575
1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111160860
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 110953548
1-ethyl-3-(5-methylhexyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111579581

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111187346) is 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCCN1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is QUYJRPVJUUQXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O.HI/c1-2-21-19(22-6-7-25-8-10-27-11-9-25)23-13-17-4-3-5-18(12-17)14-26-16-20-15-24-26;/h3-5,12,15-16H,2,6-11,13-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 499.40 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111187346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).