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

C21H39IN6OS — CID 111284726

IUPAC2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)CN1CCN(C)CC1)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C21H38N6OS.HI/c1-18(17-26-8-6-25(3)7-9-26)15-23-21(22-2)24-16-19(20-5-4-14-29-20)27-10-12-28-13-11-27;/h4-5,14,18-19H,6-13,15-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyXOJMIVRIHNSXNL-UHFFFAOYSA-N
MW550.56 g/mol
LogP1.79
Rot. Bonds8

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

2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111284726) has the molecular formula C21H39IN6OS and a molecular weight of 550.56 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111284726
Molecular FormulaC21H39IN6OS
Molecular Weight550.56 g/mol
Exact Mass550.20
IUPAC Name2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)CN1CCN(C)CC1)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C21H38N6OS.HI/c1-18(17-26-8-6-25(3)7-9-26)15-23-21(22-2)24-16-19(20-5-4-14-29-20)27-10-12-28-13-11-27;/h4-5,14,18-19H,6-13,15-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyXOJMIVRIHNSXNL-UHFFFAOYSA-N
XLogP1.79
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)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

2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111834334
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284728
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259950
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111837176
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284588
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284148
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283795
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111283703
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012880
1-tert-butyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110966180

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111284726) is 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCC(C)CN1CCN(C)CC1)NCC(c1cccs1)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is XOJMIVRIHNSXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6OS.HI/c1-18(17-26-8-6-25(3)7-9-26)15-23-21(22-2)24-16-19(20-5-4-14-29-20)27-10-12-28-13-11-27;/h4-5,14,18-19H,6-13,15-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 550.56 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111284726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).