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

C17H25N3O3 — CID 111997741

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC1(O)CCCC1
InChIInChI=1S/C17H25N3O3/c1-2-18-16(20-11-17(21)7-3-4-8-17)19-10-13-5-6-14-15(9-13)23-12-22-14/h5-6,9,21H,2-4,7-8,10-12H2,1H3,(H2,18,19,20)
InChIKeyBREIGWJPERBJJJ-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.78
Rot. Bonds5

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

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine (PubChem CID 111997741) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine
PubChem CID111997741
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC1(O)CCCC1
InChIInChI=1S/C17H25N3O3/c1-2-18-16(20-11-17(21)7-3-4-8-17)19-10-13-5-6-14-15(9-13)23-12-22-14/h5-6,9,21H,2-4,7-8,10-12H2,1H3,(H2,18,19,20)
InChIKeyBREIGWJPERBJJJ-UHFFFAOYSA-N
XLogP1.78
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.78
H-Bond Donors ≤ 53
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

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111200832
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine
CID 111998035
4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]benzamide
CID 111845981
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine
CID 111844901
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111231398
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111997976
2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 110952204
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999558
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111998930
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 111998893

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine (CID 111997741) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCC1(O)CCCC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine?
The InChIKey is BREIGWJPERBJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-2-18-16(20-11-17(21)7-3-4-8-17)19-10-13-5-6-14-15(9-13)23-12-22-14/h5-6,9,21H,2-4,7-8,10-12H2,1H3,(H2,18,19,20).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine has a molecular weight of 319.41 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine is sourced from PubChem (CID 111997741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).