2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine

C20H29N5O2 — CID 111904431

IUPAC2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc2c(c1)OCO2)NCCCn1cccn1
InChIInChI=1S/C20H29N5O2/c1-4-21-19(22-9-5-11-25-12-6-10-24-25)23-14-20(2,3)16-7-8-17-18(13-16)27-15-26-17/h6-8,10,12-13H,4-5,9,11,14-15H2,1-3H3,(H2,21,22,23)
InChIKeyKQTIQHFFJGJVQC-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.53
Rot. Bonds8

About 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine

2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111904431) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111904431
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)c1ccc2c(c1)OCO2)NCCCn1cccn1
InChIInChI=1S/C20H29N5O2/c1-4-21-19(22-9-5-11-25-12-6-10-24-25)23-14-20(2,3)16-7-8-17-18(13-16)27-15-26-17/h6-8,10,12-13H,4-5,9,11,14-15H2,1-3H3,(H2,21,22,23)
InChIKeyKQTIQHFFJGJVQC-UHFFFAOYSA-N
XLogP2.53
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111379156
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111609738
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111655221
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188668
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111605693
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine
CID 109418104
2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672813
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111315660
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111379166
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
1-ethyl-3-(3-pyrazol-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268369

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111904431) is 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\CC(C)(C)c1ccc2c(c1)OCO2)NCCCn1cccn1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is KQTIQHFFJGJVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-4-21-19(22-9-5-11-25-12-6-10-24-25)23-14-20(2,3)16-7-8-17-18(13-16)27-15-26-17/h6-8,10,12-13H,4-5,9,11,14-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine?
2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 371.49 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111904431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).