1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C18H30BrIN4O2 — CID 111415268

IUPAC1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCCCC1)NCc1cc(Br)c(OC)c(OC)c1.I
InChIInChI=1S/C18H29BrN4O2.HI/c1-20-18(21-7-10-23-8-5-4-6-9-23)22-13-14-11-15(19)17(25-3)16(12-14)24-2;/h11-12H,4-10,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyOXOHIRWVOSPUEY-UHFFFAOYSA-N
MW541.27 g/mol
LogP3.24
Rot. Bonds7

About 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111415268) has the molecular formula C18H30BrIN4O2 and a molecular weight of 541.27 g/mol. Its IUPAC name is 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111415268
Molecular FormulaC18H30BrIN4O2
Molecular Weight541.27 g/mol
Exact Mass540.06
IUPAC Name1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN1CCCCC1)NCc1cc(Br)c(OC)c(OC)c1.I
InChIInChI=1S/C18H29BrN4O2.HI/c1-20-18(21-7-10-23-8-5-4-6-9-23)22-13-14-11-15(19)17(25-3)16(12-14)24-2;/h11-12H,4-10,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyOXOHIRWVOSPUEY-UHFFFAOYSA-N
XLogP3.24
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.27
LogP ≤ 53.24
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-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416815
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377967
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110930422
2-methyl-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376987
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111181694
1-[2-(azepan-1-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249862
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469406
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782314
1-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111093598
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111217273
2-methyl-1-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111415268) is 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is C/N=C(\NCCN1CCCCC1)NCc1cc(Br)c(OC)c(OC)c1.I.
What is the InChIKey of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is OXOHIRWVOSPUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O2.HI/c1-20-18(21-7-10-23-8-5-4-6-9-23)22-13-14-11-15(19)17(25-3)16(12-14)24-2;/h11-12H,4-10,13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 541.27 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111415268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).