1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C18H24BrIN4 — CID 111292778

IUPAC1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccccn1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C18H23BrN4.HI/c1-3-20-18(22-13-11-17-6-4-5-12-21-17)23(2)14-15-7-9-16(19)10-8-15;/h4-10,12H,3,11,13-14H2,1-2H3,(H,20,22);1H
InChIKeyGBPDPVIGVMJATB-UHFFFAOYSA-N
MW503.23 g/mol
LogP4.10
Rot. Bonds6

About 1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide

1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111292778) has the molecular formula C18H24BrIN4 and a molecular weight of 503.23 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111292778
Molecular FormulaC18H24BrIN4
Molecular Weight503.23 g/mol
Exact Mass502.02
IUPAC Name1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccccn1)N(C)Cc1ccc(Br)cc1.I
InChIInChI=1S/C18H23BrN4.HI/c1-3-20-18(22-13-11-17-6-4-5-12-21-17)23(2)14-15-7-9-16(19)10-8-15;/h4-10,12H,3,11,13-14H2,1-2H3,(H,20,22);1H
InChIKeyGBPDPVIGVMJATB-UHFFFAOYSA-N
XLogP4.10
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.23
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111286549
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111292813
1-[(4-bromophenyl)methyl]-2,3-diethyl-1-methylguanidine
CID 111292777
1-[(4-bromophenyl)methyl]-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
CID 111293203
1,3-diethyl-2-(2-pyridin-2-ylethyl)guanidine
CID 86777068
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine
CID 111292945
1-benzyl-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine
CID 110951910
methyl 3-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate
CID 111293313
1-[(4-bromophenyl)methyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methylguanidine
CID 111293421
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine
CID 111275675
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111293499
2-[[[(4-bromophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
CID 111292940

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111292778) is 1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1ccccn1)N(C)Cc1ccc(Br)cc1.I.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is GBPDPVIGVMJATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4.HI/c1-3-20-18(22-13-11-17-6-4-5-12-21-17)23(2)14-15-7-9-16(19)10-8-15;/h4-10,12H,3,11,13-14H2,1-2H3,(H,20,22);1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 503.23 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111292778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).