2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C22H40IN5OS — CID 111012880

IUPAC2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(CC(C)C)N1CCOCC1)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C22H39N5OS.HI/c1-18(2)15-19(26-10-12-28-13-11-26)16-24-22(23-3)25-17-20(21-7-6-14-29-21)27-8-4-5-9-27;/h6-7,14,18-20H,4-5,8-13,15-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyFRBIBJCEWPCJCT-UHFFFAOYSA-N
MW549.57 g/mol
LogP3.41
Rot. Bonds9

About 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111012880) has the molecular formula C22H40IN5OS and a molecular weight of 549.57 g/mol. Its IUPAC name is 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111012880
Molecular FormulaC22H40IN5OS
Molecular Weight549.57 g/mol
Exact Mass549.20
IUPAC Name2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(CC(C)C)N1CCOCC1)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C22H39N5OS.HI/c1-18(2)15-19(26-10-12-28-13-11-26)16-24-22(23-3)25-17-20(21-7-6-14-29-21)27-8-4-5-9-27;/h6-7,14,18-20H,4-5,8-13,15-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyFRBIBJCEWPCJCT-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
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'}

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Related Compounds

2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284588
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350301
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111834334
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284361
2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(2-thiophen-2-ylethyl)guanidine
CID 111348842
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011892
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012343
1-cyclobutyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 119146331
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935140
1-cyclopentyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110991592
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111012880) is 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCC(CC(C)C)N1CCOCC1)NCC(c1cccs1)N1CCCC1.I.
What is the InChIKey of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is FRBIBJCEWPCJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5OS.HI/c1-18(2)15-19(26-10-12-28-13-11-26)16-24-22(23-3)25-17-20(21-7-6-14-29-21)27-8-4-5-9-27;/h6-7,14,18-20H,4-5,8-13,15-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 549.57 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111012880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).