1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C22H40IN5OS — CID 111284468

IUPAC1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)C1CCCCC1)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C22H39N5OS.HI/c1-23-22(24-11-7-12-26(2)19-8-4-3-5-9-19)25-18-20(21-10-6-17-29-21)27-13-15-28-16-14-27;/h6,10,17,19-20H,3-5,7-9,11-16,18H2,1-2H3,(H2,23,24,25);1H
InChIKeyCHMWGQIJMUBLRH-UHFFFAOYSA-N
MW549.57 g/mol
LogP3.56
Rot. Bonds9

About 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111284468) has the molecular formula C22H40IN5OS and a molecular weight of 549.57 g/mol. Its IUPAC name is 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111284468
Molecular FormulaC22H40IN5OS
Molecular Weight549.57 g/mol
Exact Mass549.20
IUPAC Name1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)C1CCCCC1)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C22H39N5OS.HI/c1-23-22(24-11-7-12-26(2)19-8-4-3-5-9-19)25-18-20(21-10-6-17-29-21)27-13-15-28-16-14-27;/h6,10,17,19-20H,3-5,7-9,11-16,18H2,1-2H3,(H2,23,24,25);1H
InChIKeyCHMWGQIJMUBLRH-UHFFFAOYSA-N
XLogP3.56
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.57
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284698
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283793
1-cyclobutyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119146331
1-cyclopentyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110991592
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111283703
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111283614
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283598
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284148
1-(2-butoxyethyl)-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284104
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284790
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284870

Frequently Asked Questions

What is the IUPAC name of 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111284468) is 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCCN(C)C1CCCCC1)NCC(c1cccs1)N1CCOCC1.I.
What is the InChIKey of 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is CHMWGQIJMUBLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5OS.HI/c1-23-22(24-11-7-12-26(2)19-8-4-3-5-9-19)25-18-20(21-10-6-17-29-21)27-13-15-28-16-14-27;/h6,10,17,19-20H,3-5,7-9,11-16,18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 549.57 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[cyclohexyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111284468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).