2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide

C16H30IN7O — CID 111021318

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCC(C)N1CCOCC1.I
InChIInChI=1S/C16H29N7O.HI/c1-5-6-17-16(19-12-15-21-20-14(3)22(15)4)18-11-13(2)23-7-9-24-10-8-23;/h5,13H,1,6-12H2,2-4H3,(H2,17,18,19);1H
InChIKeyOOMHSFDOAURZNP-UHFFFAOYSA-N
MW463.37 g/mol
LogP0.68
Rot. Bonds7

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111021318) has the molecular formula C16H30IN7O and a molecular weight of 463.37 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide
PubChem CID111021318
Molecular FormulaC16H30IN7O
Molecular Weight463.37 g/mol
Exact Mass463.16
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCC(C)N1CCOCC1.I
InChIInChI=1S/C16H29N7O.HI/c1-5-6-17-16(19-12-15-21-20-14(3)22(15)4)18-11-13(2)23-7-9-24-10-8-23;/h5,13H,1,6-12H2,2-4H3,(H2,17,18,19);1H
InChIKeyOOMHSFDOAURZNP-UHFFFAOYSA-N
XLogP0.68
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 50.68
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine
CID 111021331
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111931294
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(2-morpholin-4-ylpropyl)guanidine
CID 111764841
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide
CID 111125605
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 110944348
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111178319
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-piperidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111415246
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-prop-2-enylguanidine
CID 111248747
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111971641
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111343902
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-prop-2-enylguanidine;hydroiodide
CID 111173378
1-[2-(diethylamino)-2-phenylethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111010830

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide (CID 111021318) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1nnc(C)n1C)NCC(C)N1CCOCC1.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is OOMHSFDOAURZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O.HI/c1-5-6-17-16(19-12-15-21-20-14(3)22(15)4)18-11-13(2)23-7-9-24-10-8-23;/h5,13H,1,6-12H2,2-4H3,(H2,17,18,19);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 463.37 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111021318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).