1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine

C20H32N4O2 — CID 111381071

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCC(C)N1CCCCC1C
InChIInChI=1S/C20H32N4O2/c1-15-6-4-5-11-24(15)16(2)13-23-20(21-3)22-10-9-17-7-8-18-19(12-17)26-14-25-18/h7-8,12,15-16H,4-6,9-11,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyTXVQWUGQBFRKGN-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.39
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111381071) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111381071
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCC(C)N1CCCCC1C
InChIInChI=1S/C20H32N4O2/c1-15-6-4-5-11-24(15)16(2)13-23-20(21-3)22-10-9-17-7-8-18-19(12-17)26-14-25-18/h7-8,12,15-16H,4-6,9-11,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyTXVQWUGQBFRKGN-UHFFFAOYSA-N
XLogP2.39
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.39
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

2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135052
N,N-dimethyl-3-[2-[[N'-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111670679
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111380122
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111292025
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine
CID 111379227
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111380544
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111380150
methyl 3-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
CID 111380470
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110933628
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
CID 111256765
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360289

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111381071) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine is C/N=C(/NCCc1ccc2c(c1)OCO2)NCC(C)N1CCCCC1C.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is TXVQWUGQBFRKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c1-15-6-4-5-11-24(15)16(2)13-23-20(21-3)22-10-9-17-7-8-18-19(12-17)26-14-25-18/h7-8,12,15-16H,4-6,9-11,13-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 360.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111381071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).