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

C19H27BrN6O — CID 111977794

IUPAC2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1ccc(Br)cc1)NCC1CCCO1
InChIInChI=1S/C19H27BrN6O/c1-2-18-25-24-14-26(18)10-9-21-19(23-13-17-4-3-11-27-17)22-12-15-5-7-16(20)8-6-15/h5-8,14,17H,2-4,9-13H2,1H3,(H2,21,22,23)
InChIKeyKPTPATFXQKFQLY-UHFFFAOYSA-N
MW435.37 g/mol
LogP2.52
Rot. Bonds8

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

2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111977794) has the molecular formula C19H27BrN6O and a molecular weight of 435.37 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111977794
Molecular FormulaC19H27BrN6O
Molecular Weight435.37 g/mol
Exact Mass434.14
IUPAC Name2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1ccc(Br)cc1)NCC1CCCO1
InChIInChI=1S/C19H27BrN6O/c1-2-18-25-24-14-26(18)10-9-21-19(23-13-17-4-3-11-27-17)22-12-15-5-7-16(20)8-6-15/h5-8,14,17H,2-4,9-13H2,1H3,(H2,21,22,23)
InChIKeyKPTPATFXQKFQLY-UHFFFAOYSA-N
XLogP2.52
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111510634
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111510633
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110020892
2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enylguanidine
CID 111548647
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110021014
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111465829
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139152
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110020632
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111698991
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111698990
4-[[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111698398
2-[(3-bromophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698923

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine (CID 111977794) is 2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine is CCc1nncn1CCN/C(=N\Cc1ccc(Br)cc1)NCC1CCCO1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is KPTPATFXQKFQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN6O/c1-2-18-25-24-14-26(18)10-9-21-19(23-13-17-4-3-11-27-17)22-12-15-5-7-16(20)8-6-15/h5-8,14,17H,2-4,9-13H2,1H3,(H2,21,22,23).
What are the key properties of 2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine?
2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 435.37 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111977794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).