1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C18H34IN5OS — CID 111931841

IUPAC1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCCc1csc(C)n1.I
InChIInChI=1S/C18H33N5OS.HI/c1-5-19-18(20-7-6-16-13-25-15(4)22-16)21-12-17(14(2)3)23-8-10-24-11-9-23;/h13-14,17H,5-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyBKLNPCVAPBFTPH-UHFFFAOYSA-N
MW495.48 g/mol
LogP2.52
Rot. Bonds8

About 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111931841) has the molecular formula C18H34IN5OS and a molecular weight of 495.48 g/mol. Its IUPAC name is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111931841
Molecular FormulaC18H34IN5OS
Molecular Weight495.48 g/mol
Exact Mass495.15
IUPAC Name1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NCCc1csc(C)n1.I
InChIInChI=1S/C18H33N5OS.HI/c1-5-19-18(20-7-6-16-13-25-15(4)22-16)21-12-17(14(2)3)23-8-10-24-11-9-23;/h13-14,17H,5-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyBKLNPCVAPBFTPH-UHFFFAOYSA-N
XLogP2.52
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 52.52
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

1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022080
1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933595
1-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932711
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193491
1-ethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021749
1-[(2S)-3-methyl-2-morpholin-4-ylbutyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 94029050
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326023
1-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932771
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111343228
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111934622
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188264
1-ethyl-2-[(4-methylmorpholin-2-yl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934549

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111931841) is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCOCC1)NCCc1csc(C)n1.I.
What is the InChIKey of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is BKLNPCVAPBFTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5OS.HI/c1-5-19-18(20-7-6-16-13-25-15(4)22-16)21-12-17(14(2)3)23-8-10-24-11-9-23;/h13-14,17H,5-12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 495.48 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111931841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).