2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine

C21H25N3O2 — CID 111380773

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine
SMILESCCN/C(=N\CCc1ccc2c(c1)OCO2)NC1CC1c1ccccc1
InChIInChI=1S/C21H25N3O2/c1-2-22-21(24-18-13-17(18)16-6-4-3-5-7-16)23-11-10-15-8-9-19-20(12-15)26-14-25-19/h3-9,12,17-18H,2,10-11,13-14H2,1H3,(H2,22,23,24)
InChIKeyXCVRZSPZJMWDCR-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.07
Rot. Bonds6

About 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine

2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine (PubChem CID 111380773) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine
PubChem CID111380773
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine
SMILESCCN/C(=N\CCc1ccc2c(c1)OCO2)NC1CC1c1ccccc1
InChIInChI=1S/C21H25N3O2/c1-2-22-21(24-18-13-17(18)16-6-4-3-5-7-16)23-11-10-15-8-9-19-20(12-15)26-14-25-19/h3-9,12,17-18H,2,10-11,13-14H2,1H3,(H2,22,23,24)
InChIKeyXCVRZSPZJMWDCR-UHFFFAOYSA-N
XLogP3.07
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-2-methyl-3-(2-phenylcyclopropyl)guanidine
CID 111844166
2-butyl-1-ethyl-3-(2-phenylcyclopropyl)guanidine
CID 111152146
1,2-diethyl-3-(2-phenylcyclopropyl)guanidine
CID 47091817
1-ethyl-2-(2-methylpropyl)-3-(2-phenylcyclopropyl)guanidine
CID 111180959
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925978
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111380988
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(2-phenylcyclopropyl)guanidine
CID 109408416
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111379982
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine
CID 111280341
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111379156
1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111259689
tert-butyl N-[2-[[ethylamino-[(2-phenylcyclopropyl)amino]methylidene]amino]ethyl]carbamate
CID 111884785

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine (CID 111380773) is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine is CCN/C(=N\CCc1ccc2c(c1)OCO2)NC1CC1c1ccccc1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine?
The InChIKey is XCVRZSPZJMWDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-2-22-21(24-18-13-17(18)16-6-4-3-5-7-16)23-11-10-15-8-9-19-20(12-15)26-14-25-19/h3-9,12,17-18H,2,10-11,13-14H2,1H3,(H2,22,23,24).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine?
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine has a molecular weight of 351.45 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(2-phenylcyclopropyl)guanidine is sourced from PubChem (CID 111380773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).