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

C18H25BrN6 — CID 111572621

IUPAC1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1CC)NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C18H25BrN6/c1-3-20-17(21-11-16-24-23-13-25(16)4-2)22-12-18(8-9-18)14-6-5-7-15(19)10-14/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyPCBOLWWXMLUNBZ-UHFFFAOYSA-N
MW405.34 g/mol
LogP2.85
Rot. Bonds7

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

1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111572621) has the molecular formula C18H25BrN6 and a molecular weight of 405.34 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111572621
Molecular FormulaC18H25BrN6
Molecular Weight405.34 g/mol
Exact Mass404.13
IUPAC Name1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nncn1CC)NCC1(c2cccc(Br)c2)CC1
InChIInChI=1S/C18H25BrN6/c1-3-20-17(21-11-16-24-23-13-25(16)4-2)22-12-18(8-9-18)14-6-5-7-15(19)10-14/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3,(H2,20,21,22)
InChIKeyPCBOLWWXMLUNBZ-UHFFFAOYSA-N
XLogP2.85
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 52.85
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'}

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Related Compounds

1-[[1-(3-bromophenyl)cyclohexyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111522127
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-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111639910
2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-cyclopropylacetamide
CID 111572757
4-[[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111572772
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
2-[[[[1-(3-bromophenyl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111983283
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855909
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111640228
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276957

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111572621) is 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1nncn1CC)NCC1(c2cccc(Br)c2)CC1.
What is the InChIKey of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is PCBOLWWXMLUNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN6/c1-3-20-17(21-11-16-24-23-13-25(16)4-2)22-12-18(8-9-18)14-6-5-7-15(19)10-14/h5-7,10,13H,3-4,8-9,11-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 405.34 g/mol, XLogP of 2.85, 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)cyclopropyl]methyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111572621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).