1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine

C20H34N4O2 — CID 111200316

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCC(C)N1CCCC(C)C1
InChIInChI=1S/C20H34N4O2/c1-15-7-6-10-24(14-15)16(2)12-22-20(21-3)23-13-17-8-9-18(25-4)19(11-17)26-5/h8-9,11,15-16H,6-7,10,12-14H2,1-5H3,(H2,21,22,23)
InChIKeyHZAQZJMDLCBQFP-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.49
Rot. Bonds7

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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111200316) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111200316
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCC(C)N1CCCC(C)C1
InChIInChI=1S/C20H34N4O2/c1-15-7-6-10-24(14-15)16(2)12-22-20(21-3)23-13-17-8-9-18(25-4)19(11-17)26-5/h8-9,11,15-16H,6-7,10,12-14H2,1-5H3,(H2,21,22,23)
InChIKeyHZAQZJMDLCBQFP-UHFFFAOYSA-N
XLogP2.49
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.49
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'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111213040
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111875973
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200498
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111251246
2-methyl-1-(3-methylbutyl)-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110977378
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007930
1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377448
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201778
1-butyl-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111151834
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 109409300
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111202073
1-(2-ethoxyethyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111894295

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine (CID 111200316) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine is C/N=C(/NCc1ccc(OC)c(OC)c1)NCC(C)N1CCCC(C)C1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is HZAQZJMDLCBQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-15-7-6-10-24(14-15)16(2)12-22-20(21-3)23-13-17-8-9-18(25-4)19(11-17)26-5/h8-9,11,15-16H,6-7,10,12-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine?
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 362.52 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111200316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).