1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine

C21H36N4O2 — CID 111214323

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCC(C)CN1CCCCC1
InChIInChI=1S/C21H36N4O2/c1-17(16-25-12-6-5-7-13-25)15-24-21(22-2)23-11-10-18-8-9-19(26-3)20(14-18)27-4/h8-9,14,17H,5-7,10-13,15-16H2,1-4H3,(H2,22,23,24)
InChIKeyNCZDOBUZLQEKDR-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.53
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine (PubChem CID 111214323) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
PubChem CID111214323
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCC(C)CN1CCCCC1
InChIInChI=1S/C21H36N4O2/c1-17(16-25-12-6-5-7-13-25)15-24-21(22-2)23-11-10-18-8-9-19(26-3)20(14-18)27-4/h8-9,14,17H,5-7,10-13,15-16H2,1-4H3,(H2,22,23,24)
InChIKeyNCZDOBUZLQEKDR-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
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-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111215020
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-phenylethyl)guanidine
CID 111134003
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111215044
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111213956
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111214181
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111213040
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393530
N-methyl-3-[2-[[N'-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111632438
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111839679
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111250538
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782314
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111201807

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine (CID 111214323) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCC(C)CN1CCCCC1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine?
The InChIKey is NCZDOBUZLQEKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-17(16-25-12-6-5-7-13-25)15-24-21(22-2)23-11-10-18-8-9-19(26-3)20(14-18)27-4/h8-9,14,17H,5-7,10-13,15-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine has a molecular weight of 376.55 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111214323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).