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

C18H34IN7O — CID 110990910

IUPAC1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCc1nnc(C/N=C(\NCCCN2CCOCC2)NC2CCCC2)n1C.I
InChIInChI=1S/C18H33N7O.HI/c1-15-22-23-17(24(15)2)14-20-18(21-16-6-3-4-7-16)19-8-5-9-25-10-12-26-13-11-25;/h16H,3-14H2,1-2H3,(H2,19,20,21);1H
InChIKeySNTJIOFTLZPQBA-UHFFFAOYSA-N
MW491.42 g/mol
LogP1.44
Rot. Bonds7

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

1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 110990910) has the molecular formula C18H34IN7O and a molecular weight of 491.42 g/mol. Its IUPAC name is 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID110990910
Molecular FormulaC18H34IN7O
Molecular Weight491.42 g/mol
Exact Mass491.19
IUPAC Name1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCc1nnc(C/N=C(\NCCCN2CCOCC2)NC2CCCC2)n1C.I
InChIInChI=1S/C18H33N7O.HI/c1-15-22-23-17(24(15)2)14-20-18(21-16-6-3-4-7-16)19-8-5-9-25-10-12-26-13-11-25;/h16H,3-14H2,1-2H3,(H2,19,20,21);1H
InChIKeySNTJIOFTLZPQBA-UHFFFAOYSA-N
XLogP1.44
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111178319
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657900
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110990909
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110944358
1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111608848
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(5-methylhexan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111203849
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418146
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111495747
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(6-methylheptan-2-yl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111173044
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine
CID 111021331
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methyl-N-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide;hydroiodide
CID 111210976
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 111491774

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 110990910) is 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is Cc1nnc(C/N=C(\NCCCN2CCOCC2)NC2CCCC2)n1C.I.
What is the InChIKey of 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is SNTJIOFTLZPQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O.HI/c1-15-22-23-17(24(15)2)14-20-18(21-16-6-3-4-7-16)19-8-5-9-25-10-12-26-13-11-25;/h16H,3-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 491.42 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110990910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).