1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine

C19H30N4O2 — CID 111843836

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C)C1CCCCC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H30N4O2/c1-20-19(21-10-11-23(2)16-6-4-3-5-7-16)22-13-15-8-9-17-18(12-15)25-14-24-17/h8-9,12,16H,3-7,10-11,13-14H2,1-2H3,(H2,20,21,22)
InChIKeyPOTGFUAWJPIJSC-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.34
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine (PubChem CID 111843836) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine
PubChem CID111843836
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine
SMILESC/N=C(\NCCN(C)C1CCCCC1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H30N4O2/c1-20-19(21-10-11-23(2)16-6-4-3-5-7-16)22-13-15-8-9-17-18(12-15)25-14-24-17/h8-9,12,16H,3-7,10-11,13-14H2,1-2H3,(H2,20,21,22)
InChIKeyPOTGFUAWJPIJSC-UHFFFAOYSA-N
XLogP2.34
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.34
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-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111845316
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111877735
N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111844344
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine
CID 111843704
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111903228
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111844202
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111844990
tert-butyl N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111843669
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111843675

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine (CID 111843836) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine is C/N=C(\NCCN(C)C1CCCCC1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine?
The InChIKey is POTGFUAWJPIJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-20-19(21-10-11-23(2)16-6-4-3-5-7-16)22-13-15-8-9-17-18(12-15)25-14-24-17/h8-9,12,16H,3-7,10-11,13-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine has a molecular weight of 346.48 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine is sourced from PubChem (CID 111843836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).