1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine

C20H29ClN4O2S — CID 111701873

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C20H29ClN4O2S/c1-5-22-20(24-13-17(26)18-9-10-19(21)28-18)23-12-16(25(2)3)14-7-6-8-15(11-14)27-4/h6-11,16-17,26H,5,12-13H2,1-4H3,(H2,22,23,24)
InChIKeySJKCGVUKXFRCRT-UHFFFAOYSA-N
MW425.00 g/mol
LogP3.30
Rot. Bonds9

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine (PubChem CID 111701873) has the molecular formula C20H29ClN4O2S and a molecular weight of 425.00 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
PubChem CID111701873
Molecular FormulaC20H29ClN4O2S
Molecular Weight425.00 g/mol
Exact Mass424.17
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NCC(O)c1ccc(Cl)s1
InChIInChI=1S/C20H29ClN4O2S/c1-5-22-20(24-13-17(26)18-9-10-19(21)28-18)23-12-16(25(2)3)14-7-6-8-15(11-14)27-4/h6-11,16-17,26H,5,12-13H2,1-4H3,(H2,22,23,24)
InChIKeySJKCGVUKXFRCRT-UHFFFAOYSA-N
XLogP3.30
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.00
LogP ≤ 53.30
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-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111702140
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178403
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111702298
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-3-phenylpropyl]-3-ethylguanidine
CID 111702248
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350626
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111990094
1-cyclopentyl-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 110991683
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111701757
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111355639
1-[3-(cyclopropylmethoxy)propyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 111392401
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193365
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137005

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine (CID 111701873) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine is CCN/C(=N\CC(c1cccc(OC)c1)N(C)C)NCC(O)c1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine?
The InChIKey is SJKCGVUKXFRCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O2S/c1-5-22-20(24-13-17(26)18-9-10-19(21)28-18)23-12-16(25(2)3)14-7-6-8-15(11-14)27-4/h6-11,16-17,26H,5,12-13H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine?
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine has a molecular weight of 425.00 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111701873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).