2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine

C17H21N3OS — CID 122081892

IUPAC2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CC1(O)CCc2ccccc21)NCCc1cccs1
InChIInChI=1S/C17H21N3OS/c18-16(19-10-8-14-5-3-11-22-14)20-12-17(21)9-7-13-4-1-2-6-15(13)17/h1-6,11,21H,7-10,12H2,(H3,18,19,20)
InChIKeyYZVYFHVHJVTEBT-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.03
Rot. Bonds5

About 2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine

2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 122081892) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID122081892
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESN/C(=N\CC1(O)CCc2ccccc21)NCCc1cccs1
InChIInChI=1S/C17H21N3OS/c18-16(19-10-8-14-5-3-11-22-14)20-12-17(21)9-7-13-4-1-2-6-15(13)17/h1-6,11,21H,7-10,12H2,(H3,18,19,20)
InChIKeyYZVYFHVHJVTEBT-UHFFFAOYSA-N
XLogP2.03
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.03
H-Bond Donors ≤ 53
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

2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111821057
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111081390
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111067338
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111081389
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111078803
2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111080955
2-(6-thiaspiro[2.5]octan-2-ylmethyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 122101594
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
2-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 122098466
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111090952

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 122081892) is 2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine is N/C(=N\CC1(O)CCc2ccccc21)NCCc1cccs1.
What is the InChIKey of 2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is YZVYFHVHJVTEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c18-16(19-10-8-14-5-3-11-22-14)20-12-17(21)9-7-13-4-1-2-6-15(13)17/h1-6,11,21H,7-10,12H2,(H3,18,19,20).
What are the key properties of 2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 315.44 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 122081892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).