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

C21H32BrIN6 — CID 111522127

IUPAC1-[[1-(3-bromophenyl)cyclohexyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCC1(c2cccc(Br)c2)CCCCC1.I
InChIInChI=1S/C21H31BrN6.HI/c1-3-23-20(24-14-19-27-26-16-28(19)4-2)25-15-21(11-6-5-7-12-21)17-9-8-10-18(22)13-17;/h8-10,13,16H,3-7,11-12,14-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyDMNZZQVRFKPDQP-UHFFFAOYSA-N
MW575.34 g/mol
LogP4.64
Rot. Bonds7

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

1-[[1-(3-bromophenyl)cyclohexyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111522127) has the molecular formula C21H32BrIN6 and a molecular weight of 575.34 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)cyclohexyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111522127
Molecular FormulaC21H32BrIN6
Molecular Weight575.34 g/mol
Exact Mass574.09
IUPAC Name1-[[1-(3-bromophenyl)cyclohexyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCC1(c2cccc(Br)c2)CCCCC1.I
InChIInChI=1S/C21H31BrN6.HI/c1-3-23-20(24-14-19-27-26-16-28(19)4-2)25-15-21(11-6-5-7-12-21)17-9-8-10-18(22)13-17;/h8-10,13,16H,3-7,11-12,14-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyDMNZZQVRFKPDQP-UHFFFAOYSA-N
XLogP4.64
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.34
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111572621
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852857
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111638244
1-ethyl-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637111
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852643
2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111572757
1-cyclopropyl-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 110988906
4-[[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111572772
1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111852465
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698923
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111005975
1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016231

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111522127) is 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1CC)NCC1(c2cccc(Br)c2)CCCCC1.I.
What is the InChIKey of 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is DMNZZQVRFKPDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN6.HI/c1-3-23-20(24-14-19-27-26-16-28(19)4-2)25-15-21(11-6-5-7-12-21)17-9-8-10-18(22)13-17;/h8-10,13,16H,3-7,11-12,14-15H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-[[1-(3-bromophenyl)cyclohexyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 575.34 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)cyclohexyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111522127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).