2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenyltriazol-4-yl)methyl]guanidine;hydroiodide

C17H26IN7O — CID 86778830

IUPAC2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenyltriazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCOCC1)NCc1cn(-c2ccccc2)nn1.I
InChIInChI=1S/C17H25N7O.HI/c1-18-17(19-7-8-23-9-11-25-12-10-23)20-13-15-14-24(22-21-15)16-5-3-2-4-6-16;/h2-6,14H,7-13H2,1H3,(H2,18,19,20);1H
InChIKeyDMANMPYTRYSXPO-UHFFFAOYSA-N
MW471.35 g/mol
LogP0.88
Rot. Bonds6

About 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenyltriazol-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenyltriazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 86778830) has the molecular formula C17H26IN7O and a molecular weight of 471.35 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenyltriazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenyltriazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID86778830
Molecular FormulaC17H26IN7O
Molecular Weight471.35 g/mol
Exact Mass471.12
IUPAC Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenyltriazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCOCC1)NCc1cn(-c2ccccc2)nn1.I
InChIInChI=1S/C17H25N7O.HI/c1-18-17(19-7-8-23-9-11-25-12-10-23)20-13-15-14-24(22-21-15)16-5-3-2-4-6-16;/h2-6,14H,7-13H2,1H3,(H2,18,19,20);1H
InChIKeyDMANMPYTRYSXPO-UHFFFAOYSA-N
XLogP0.88
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 50.88
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

2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111039457
2-methyl-1-(2-morpholin-4-ylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111066069
2-methyl-1-(2-morpholin-4-ylethyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111046238
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenylethyl)guanidine
CID 111022923
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111026670
1-(3-anilinopropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111088199
1-(2-hydroxy-2-phenylpropyl)-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111823554
2-methyl-1-(2-morpholin-4-ylethyl)-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111051711
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053511
1-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111075368
1-[(4-bromophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111749839
2-methyl-1-(2-morpholin-4-ylethyl)-3-(pyridin-3-ylmethyl)guanidine
CID 111023394

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenyltriazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenyltriazol-4-yl)methyl]guanidine;hydroiodide (CID 86778830) is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenyltriazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenyltriazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenyltriazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCN1CCOCC1)NCc1cn(-c2ccccc2)nn1.I.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenyltriazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is DMANMPYTRYSXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O.HI/c1-18-17(19-7-8-23-9-11-25-12-10-23)20-13-15-14-24(22-21-15)16-5-3-2-4-6-16;/h2-6,14H,7-13H2,1H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenyltriazol-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenyltriazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 471.35 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[(1-phenyltriazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 86778830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).