1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide

C21H35IN4O2S — CID 111202407

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCC1(N2CCSCC2)CCCC1.I
InChIInChI=1S/C21H34N4O2S.HI/c1-22-20(23-15-17-6-7-18(26-2)19(14-17)27-3)24-16-21(8-4-5-9-21)25-10-12-28-13-11-25;/h6-7,14H,4-5,8-13,15-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyHFKCEHYWIIJNOJ-UHFFFAOYSA-N
MW534.51 g/mol
LogP3.35
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111202407) has the molecular formula C21H35IN4O2S and a molecular weight of 534.51 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111202407
Molecular FormulaC21H35IN4O2S
Molecular Weight534.51 g/mol
Exact Mass534.15
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OC)c(OC)c1)NCC1(N2CCSCC2)CCCC1.I
InChIInChI=1S/C21H34N4O2S.HI/c1-22-20(23-15-17-6-7-18(26-2)19(14-17)27-3)24-16-21(8-4-5-9-21)25-10-12-28-13-11-25;/h6-7,14H,4-5,8-13,15-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyHFKCEHYWIIJNOJ-UHFFFAOYSA-N
XLogP3.35
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.51
LogP ≤ 53.35
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'}

Analyze 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111184041
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111877912
2-methyl-1-[(1-thiomorpholin-4-ylcyclohexyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111829711
2-methyl-1-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259585
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111201807
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201457
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557790
2-methyl-1-propyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111829013
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003674
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003169
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111201541
1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111152258

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide (CID 111202407) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OC)c(OC)c1)NCC1(N2CCSCC2)CCCC1.I.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is HFKCEHYWIIJNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S.HI/c1-22-20(23-15-17-6-7-18(26-2)19(14-17)27-3)24-16-21(8-4-5-9-21)25-10-12-28-13-11-25;/h6-7,14H,4-5,8-13,15-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 534.51 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111202407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).