1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

C18H22N4O2 — CID 109406562

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccncc1C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N4O2/c1-13-10-20-7-5-15(13)6-8-21-18(19-2)22-11-14-3-4-16-17(9-14)24-12-23-16/h3-5,7,9-10H,6,8,11-12H2,1-2H3,(H2,19,21,22)
InChIKeyQTTNNDCCWVGNAP-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.03
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (PubChem CID 109406562) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
PubChem CID109406562
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESC/N=C(\NCCc1ccncc1C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H22N4O2/c1-13-10-20-7-5-15(13)6-8-21-18(19-2)22-11-14-3-4-16-17(9-14)24-12-23-16/h3-5,7,9-10H,6,8,11-12H2,1-2H3,(H2,19,21,22)
InChIKeyQTTNNDCCWVGNAP-UHFFFAOYSA-N
XLogP2.03
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.03
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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111843478
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111845316
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111846383
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360289
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine
CID 111566805
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111379253
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine
CID 111797249
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111845431
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111381094

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (CID 109406562) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is C/N=C(\NCCc1ccncc1C)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The InChIKey is QTTNNDCCWVGNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-10-20-7-5-15(13)6-8-21-18(19-2)22-11-14-3-4-16-17(9-14)24-12-23-16/h3-5,7,9-10H,6,8,11-12H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine has a molecular weight of 326.40 g/mol, XLogP of 2.03, 5 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)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is sourced from PubChem (CID 109406562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).