2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

C18H23N3O3S — CID 111654432

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(C)(O)c1ccsc1
InChIInChI=1S/C18H23N3O3S/c1-3-19-17(21-11-18(2,22)14-6-7-25-10-14)20-9-13-4-5-15-16(8-13)24-12-23-15/h4-8,10,22H,3,9,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyHFEIQAQRCKFEIK-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.44
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (PubChem CID 111654432) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
PubChem CID111654432
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(C)(O)c1ccsc1
InChIInChI=1S/C18H23N3O3S/c1-3-19-17(21-11-18(2,22)14-6-7-25-10-14)20-9-13-4-5-15-16(8-13)24-12-23-15/h4-8,10,22H,3,9,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyHFEIQAQRCKFEIK-UHFFFAOYSA-N
XLogP2.44
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.44
H-Bond Donors ≤ 53
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

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655147
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417784
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655252
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654802
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111653825
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111654695
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672609
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[(3-nitrophenyl)methyl]guanidine
CID 111654414
N-ethyl-3-[[[ethylamino-[(2-hydroxy-2-thiophen-3-ylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111654361
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111653955

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (CID 111654432) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCC(C)(O)c1ccsc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The InChIKey is HFEIQAQRCKFEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-3-19-17(21-11-18(2,22)14-6-7-25-10-14)20-9-13-4-5-15-16(8-13)24-12-23-15/h4-8,10,22H,3,9,11-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine has a molecular weight of 361.47 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111654432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).