1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine

C18H25ClN4O3S — CID 111701743

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OCCOC)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C18H25ClN4O3S/c1-3-20-18(23-12-14(24)15-6-7-16(19)27-15)22-11-13-5-4-8-21-17(13)26-10-9-25-2/h4-8,14,24H,3,9-12H2,1-2H3,(H2,20,22,23)
InChIKeyJNQRTTXEMWNZIQ-UHFFFAOYSA-N
MW412.94 g/mol
LogP2.61
Rot. Bonds10

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111701743) has the molecular formula C18H25ClN4O3S and a molecular weight of 412.94 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111701743
Molecular FormulaC18H25ClN4O3S
Molecular Weight412.94 g/mol
Exact Mass412.13
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OCCOC)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C18H25ClN4O3S/c1-3-20-18(23-12-14(24)15-6-7-16(19)27-15)22-11-13-5-4-8-21-17(13)26-10-9-25-2/h4-8,14,24H,3,9-12H2,1-2H3,(H2,20,22,23)
InChIKeyJNQRTTXEMWNZIQ-UHFFFAOYSA-N
XLogP2.61
TPSA88.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.94
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968506
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-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111702404
2-[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111702250
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679089
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111686340
1-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxy-3-pyridinyl)methyl]-3-ethylguanidine
CID 109492726
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[(2-methoxyphenyl)methyl]guanidine
CID 111217713
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111502234
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204299
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939194
1-cyclopropyl-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110988171

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine (CID 111701743) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1cccnc1OCCOC)NCC(O)c1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is JNQRTTXEMWNZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O3S/c1-3-20-18(23-12-14(24)15-6-7-16(19)27-15)22-11-13-5-4-8-21-17(13)26-10-9-25-2/h4-8,14,24H,3,9-12H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 412.94 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111701743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).