2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine

C17H22BrN3OS — CID 109417148

IUPAC2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Br)s1)NCC(C)(O)c1ccccc1
InChIInChI=1S/C17H22BrN3OS/c1-3-19-16(20-11-14-9-10-15(18)23-14)21-12-17(2,22)13-7-5-4-6-8-13/h4-10,22H,3,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyVDPPBTPTZLEULD-UHFFFAOYSA-N
MW396.35 g/mol
LogP3.47
Rot. Bonds6

About 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine

2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine (PubChem CID 109417148) has the molecular formula C17H22BrN3OS and a molecular weight of 396.35 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
PubChem CID109417148
Molecular FormulaC17H22BrN3OS
Molecular Weight396.35 g/mol
Exact Mass395.07
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Br)s1)NCC(C)(O)c1ccccc1
InChIInChI=1S/C17H22BrN3OS/c1-3-19-16(20-11-14-9-10-15(18)23-14)21-12-17(2,22)13-7-5-4-6-8-13/h4-10,22H,3,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyVDPPBTPTZLEULD-UHFFFAOYSA-N
XLogP3.47
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.47
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

1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109417753
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 109417392
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418390
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 109416855
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110941652
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 109417113
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418128
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418550
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417142
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 109416934
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109417657
2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide
CID 110945243

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine (CID 109417148) is 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine is CCN/C(=N\Cc1ccc(Br)s1)NCC(C)(O)c1ccccc1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine?
The InChIKey is VDPPBTPTZLEULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3OS/c1-3-19-16(20-11-14-9-10-15(18)23-14)21-12-17(2,22)13-7-5-4-6-8-13/h4-10,22H,3,11-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine?
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine has a molecular weight of 396.35 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine is sourced from PubChem (CID 109417148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).