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

C21H36N4O2 — CID 111200340

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCN1CCCCC1C)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H36N4O2/c1-17-9-5-7-13-25(17)14-8-6-12-23-21(22-2)24-16-18-10-11-19(26-3)20(15-18)27-4/h10-11,15,17H,5-9,12-14,16H2,1-4H3,(H2,22,23,24)
InChIKeyUPMYETVCKNUIOS-UHFFFAOYSA-N
MW376.55 g/mol
LogP3.02
Rot. Bonds9

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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine (PubChem CID 111200340) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
PubChem CID111200340
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCN1CCCCC1C)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H36N4O2/c1-17-9-5-7-13-25(17)14-8-6-12-23-21(22-2)24-16-18-10-11-19(26-3)20(15-18)27-4/h10-11,15,17H,5-9,12-14,16H2,1-4H3,(H2,22,23,24)
InChIKeyUPMYETVCKNUIOS-UHFFFAOYSA-N
XLogP3.02
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371043
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111213592
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111249000
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111215431
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782314
1-benzyl-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110952785
N-[2-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111200375
N,N-dimethyl-4-[[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111371487
2-methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111370522
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111797054
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370947
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111881101

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine (CID 111200340) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine is C/N=C(\NCCCCN1CCCCC1C)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
The InChIKey is UPMYETVCKNUIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-17-9-5-7-13-25(17)14-8-6-12-23-21(22-2)24-16-18-10-11-19(26-3)20(15-18)27-4/h10-11,15,17H,5-9,12-14,16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine?
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine has a molecular weight of 376.55 g/mol, XLogP of 3.02, 9 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-[4-(2-methylpiperidin-1-yl)butyl]guanidine is sourced from PubChem (CID 111200340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).