2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine

C20H29N5O2 — CID 111846299

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(C)Cn1nc(C)cc1C
InChIInChI=1S/C20H29N5O2/c1-5-21-20(22-10-14(2)12-25-16(4)8-15(3)24-25)23-11-17-6-7-18-19(9-17)27-13-26-18/h6-9,14H,5,10-13H2,1-4H3,(H2,21,22,23)
InChIKeyHGCRSLILQODJOW-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.62
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine (PubChem CID 111846299) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine
PubChem CID111846299
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(C)Cn1nc(C)cc1C
InChIInChI=1S/C20H29N5O2/c1-5-21-20(22-10-14(2)12-25-16(4)8-15(3)24-25)23-11-17-6-7-18-19(9-17)27-13-26-18/h6-9,14H,5,10-13H2,1-4H3,(H2,21,22,23)
InChIKeyHGCRSLILQODJOW-UHFFFAOYSA-N
XLogP2.62
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine
CID 111900925
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine;hydroiodide
CID 111200595
1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180705
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111714552
methyl 3-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-2-methylpropanoate
CID 111844423
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine
CID 111997701
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
1-(1,3-benzodioxol-5-yl)-3-[(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]urea
CID 94125086
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111844642
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine
CID 111701973
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111997715

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine (CID 111846299) is 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(C)Cn1nc(C)cc1C.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine?
The InChIKey is HGCRSLILQODJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-5-21-20(22-10-14(2)12-25-16(4)8-15(3)24-25)23-11-17-6-7-18-19(9-17)27-13-26-18/h6-9,14H,5,10-13H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine has a molecular weight of 371.49 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-ethylguanidine is sourced from PubChem (CID 111846299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).