2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide

C22H33IN4O4S — CID 111284450

IUPAC2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1OC)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C22H32N4O4S.HI/c1-23-22(24-14-16-7-8-18(27-2)21(29-4)20(16)28-3)25-15-17(19-6-5-13-31-19)26-9-11-30-12-10-26;/h5-8,13,17H,9-12,14-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyDPFHRMSYQWGHCV-UHFFFAOYSA-N
MW576.50 g/mol
LogP3.13
Rot. Bonds9

About 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111284450) has the molecular formula C22H33IN4O4S and a molecular weight of 576.50 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111284450
Molecular FormulaC22H33IN4O4S
Molecular Weight576.50 g/mol
Exact Mass576.13
IUPAC Name2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1OC)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C22H32N4O4S.HI/c1-23-22(24-14-16-7-8-18(27-2)21(29-4)20(16)28-3)25-15-17(19-6-5-13-31-19)26-9-11-30-12-10-26;/h5-8,13,17H,9-12,14-15H2,1-4H3,(H2,23,24,25);1H
InChIKeyDPFHRMSYQWGHCV-UHFFFAOYSA-N
XLogP3.13
TPSA76.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284120
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111201709
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283797
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111011465
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111214179
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111284579
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111283849
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284571
1-[(6-methoxy-3-pyridinyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283610
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283648

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111284450) is 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OC)c(OC)c1OC)NCC(c1cccs1)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is DPFHRMSYQWGHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S.HI/c1-23-22(24-14-16-7-8-18(27-2)21(29-4)20(16)28-3)25-15-17(19-6-5-13-31-19)26-9-11-30-12-10-26;/h5-8,13,17H,9-12,14-15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 576.50 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111284450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).