1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H31IN4O2S — CID 111780072

IUPAC1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)cc1O)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C21H30N4O2S.HI/c1-22-21(23-10-9-16-7-8-17(27-2)14-19(16)26)24-15-18(20-6-5-13-28-20)25-11-3-4-12-25;/h5-8,13-14,18,26H,3-4,9-12,15H2,1-2H3,(H2,22,23,24);1H
InChIKeyNNLCPILLWANENJ-UHFFFAOYSA-N
MW530.48 g/mol
LogP3.62
Rot. Bonds8

About 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111780072) has the molecular formula C21H31IN4O2S and a molecular weight of 530.48 g/mol. Its IUPAC name is 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111780072
Molecular FormulaC21H31IN4O2S
Molecular Weight530.48 g/mol
Exact Mass530.12
IUPAC Name1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)cc1O)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C21H30N4O2S.HI/c1-22-21(23-10-9-16-7-8-17(27-2)14-19(16)26)24-15-18(20-6-5-13-28-20)25-11-3-4-12-25;/h5-8,13-14,18,26H,3-4,9-12,15H2,1-2H3,(H2,22,23,24);1H
InChIKeyNNLCPILLWANENJ-UHFFFAOYSA-N
XLogP3.62
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.48
LogP ≤ 53.62
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111011465
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111012757
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111291900
1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012357
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011938
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012532
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012463
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
2-methyl-1-(3-methylsulfonylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012453
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111214179
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111502277

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111780072) is 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCCc1ccc(OC)cc1O)NCC(c1cccs1)N1CCCC1.I.
What is the InChIKey of 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is NNLCPILLWANENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S.HI/c1-22-21(23-10-9-16-7-8-17(27-2)14-19(16)26)24-15-18(20-6-5-13-28-20)25-11-3-4-12-25;/h5-8,13-14,18,26H,3-4,9-12,15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 530.48 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111780072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).