2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C23H33IN4O2 — CID 111805911

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2ccc(N3CCC(C)CC3)cc2)cc1OC.I
InChIInChI=1S/C23H32N4O2.HI/c1-17-10-12-27(13-11-17)20-7-4-18(5-8-20)15-25-23(24)26-16-19-6-9-21(28-2)22(14-19)29-3;/h4-9,14,17H,10-13,15-16H2,1-3H3,(H3,24,25,26);1H
InChIKeyCGURIJVSYZUYCU-UHFFFAOYSA-N
MW524.45 g/mol
LogP4.16
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111805911) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111805911
Molecular FormulaC23H33IN4O2
Molecular Weight524.45 g/mol
Exact Mass524.16
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2ccc(N3CCC(C)CC3)cc2)cc1OC.I
InChIInChI=1S/C23H32N4O2.HI/c1-17-10-12-27(13-11-17)20-7-4-18(5-8-20)15-25-23(24)26-16-19-6-9-21(28-2)22(14-19)29-3;/h4-9,14,17H,10-13,15-16H2,1-3H3,(H3,24,25,26);1H
InChIKeyCGURIJVSYZUYCU-UHFFFAOYSA-N
XLogP4.16
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111808141
1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111805905
1-(2-cyclopropylethyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111814647
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111056792
2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1-prop-2-enylguanidine
CID 111109733
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045383
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111061780
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041440
N'-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111211849
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111802064
1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 111039094

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111805911) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCc2ccc(N3CCC(C)CC3)cc2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CGURIJVSYZUYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-17-10-12-27(13-11-17)20-7-4-18(5-8-20)15-25-23(24)26-16-19-6-9-21(28-2)22(14-19)29-3;/h4-9,14,17H,10-13,15-16H2,1-3H3,(H3,24,25,26);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111805911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).