1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine

C19H22ClN5OS — CID 111702616

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C19H22ClN5OS/c1-2-21-19(23-11-15(26)16-8-9-17(20)27-16)24-12-18-22-10-14(25-18)13-6-4-3-5-7-13/h3-10,15,26H,2,11-12H2,1H3,(H,22,25)(H2,21,23,24)
InChIKeyIPZZCEAODBIAOX-UHFFFAOYSA-N
MW403.94 g/mol
LogP3.58
Rot. Bonds7

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine (PubChem CID 111702616) has the molecular formula C19H22ClN5OS and a molecular weight of 403.94 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
PubChem CID111702616
Molecular FormulaC19H22ClN5OS
Molecular Weight403.94 g/mol
Exact Mass403.12
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C19H22ClN5OS/c1-2-21-19(23-11-15(26)16-8-9-17(20)27-16)24-12-18-22-10-14(25-18)13-6-4-3-5-7-13/h3-10,15,26H,2,11-12H2,1H3,(H,22,25)(H2,21,23,24)
InChIKeyIPZZCEAODBIAOX-UHFFFAOYSA-N
XLogP3.58
TPSA85.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 53.58
H-Bond Donors ≤ 54
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

1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 109494218
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111502249
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111702011
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111502234
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 111702401
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111701757
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-3-phenylpropyl]-3-ethylguanidine
CID 111702248
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111702395
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111702581
1-ethyl-3-(3-phenoxypropyl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111418659
1-ethyl-3-(3-methoxypropyl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 110976421
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111248428

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine (CID 111702616) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCC(O)c1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The InChIKey is IPZZCEAODBIAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5OS/c1-2-21-19(23-11-15(26)16-8-9-17(20)27-16)24-12-18-22-10-14(25-18)13-6-4-3-5-7-13/h3-10,15,26H,2,11-12H2,1H3,(H,22,25)(H2,21,23,24).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine has a molecular weight of 403.94 g/mol, XLogP of 3.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111702616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).