2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C17H24BrClIN5 — CID 111951684

IUPAC2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1Cl)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C17H23BrClN5.HI/c1-5-20-17(21-9-13-6-7-14(18)8-16(13)19)22-10-15-11(2)23-24(4)12(15)3;/h6-8H,5,9-10H2,1-4H3,(H2,20,21,22);1H
InChIKeyPHCNTHTZARLKKW-UHFFFAOYSA-N
MW540.68 g/mol
LogP4.33
Rot. Bonds5

About 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111951684) has the molecular formula C17H24BrClIN5 and a molecular weight of 540.68 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111951684
Molecular FormulaC17H24BrClIN5
Molecular Weight540.68 g/mol
Exact Mass538.99
IUPAC Name2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1Cl)NCc1c(C)nn(C)c1C.I
InChIInChI=1S/C17H23BrClN5.HI/c1-5-20-17(21-9-13-6-7-14(18)8-16(13)19)22-10-15-11(2)23-24(4)12(15)3;/h6-8H,5,9-10H2,1-4H3,(H2,20,21,22);1H
InChIKeyPHCNTHTZARLKKW-UHFFFAOYSA-N
XLogP4.33
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(4-bromo-2-chlorophenyl)methyl]-1,3-diethylguanidine
CID 110926151
1-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951850
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952448
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700508
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013881
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952882
1-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951805
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951536
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951068
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953269
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111782310

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111951684) is 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Br)cc1Cl)NCc1c(C)nn(C)c1C.I.
What is the InChIKey of 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is PHCNTHTZARLKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrClN5.HI/c1-5-20-17(21-9-13-6-7-14(18)8-16(13)19)22-10-15-11(2)23-24(4)12(15)3;/h6-8H,5,9-10H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 540.68 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chlorophenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111951684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).