1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

C17H34IN7O — CID 111935966

IUPAC1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N\C)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C17H33N7O.HI/c1-5-23-13-21-22-16(23)12-20-17(18-4)19-11-15(10-14(2)3)24-6-8-25-9-7-24;/h13-15H,5-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyWDYYGPPCBRONFL-UHFFFAOYSA-N
MW479.41 g/mol
LogP1.33
Rot. Bonds8

About 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 111935966) has the molecular formula C17H34IN7O and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
PubChem CID111935966
Molecular FormulaC17H34IN7O
Molecular Weight479.41 g/mol
Exact Mass479.19
IUPAC Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N\C)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C17H33N7O.HI/c1-5-23-13-21-22-16(23)12-20-17(18-4)19-11-15(10-14(2)3)24-6-8-25-9-7-24;/h13-15H,5-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyWDYYGPPCBRONFL-UHFFFAOYSA-N
XLogP1.33
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935967
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111935160
1-benzyl-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110954790
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111935366
1-(2-ethylbutyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111891631
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935304
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602445
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111266471
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111935610
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111280305
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935488
1-[(3-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111876493

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111935966) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is CCn1cnnc1CN/C(=N\C)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The InChIKey is WDYYGPPCBRONFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N7O.HI/c1-5-23-13-21-22-16(23)12-20-17(18-4)19-11-15(10-14(2)3)24-6-8-25-9-7-24;/h13-15H,5-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 479.41 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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111935966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).