1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C20H32IN5OS — CID 111535748

IUPAC1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCC(c1cccc(OC)c1)N(C)C.I
InChIInChI=1S/C20H31N5OS.HI/c1-6-17-12-22-19(27-17)14-24-20(21-7-2)23-13-18(25(3)4)15-9-8-10-16(11-15)26-5;/h8-12,18H,6-7,13-14H2,1-5H3,(H2,21,23,24);1H
InChIKeyPFNKDTMWXZXGMF-UHFFFAOYSA-N
MW517.48 g/mol
LogP3.69
Rot. Bonds9

About 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111535748) has the molecular formula C20H32IN5OS and a molecular weight of 517.48 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111535748
Molecular FormulaC20H32IN5OS
Molecular Weight517.48 g/mol
Exact Mass517.14
IUPAC Name1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCC(c1cccc(OC)c1)N(C)C.I
InChIInChI=1S/C20H31N5OS.HI/c1-6-17-12-22-19(27-17)14-24-20(21-7-2)23-13-18(25(3)4)15-9-8-10-16(11-15)26-5;/h8-12,18H,6-7,13-14H2,1-5H3,(H2,21,23,24);1H
InChIKeyPFNKDTMWXZXGMF-UHFFFAOYSA-N
XLogP3.69
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491944
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111535111
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 111593458
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523549
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178403
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524447
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111511692
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111516552
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111346723
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine;hydroiodide
CID 111535103
1-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111533993
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249591

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111535748) is 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(CC)s1)NCC(c1cccc(OC)c1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is PFNKDTMWXZXGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5OS.HI/c1-6-17-12-22-19(27-17)14-24-20(21-7-2)23-13-18(25(3)4)15-9-8-10-16(11-15)26-5;/h8-12,18H,6-7,13-14H2,1-5H3,(H2,21,23,24);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 517.48 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111535748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).