2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C20H30IN5OS — CID 111797154

IUPAC2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ncc(C)s1)NCc1ccccc1CN1CCOCC1.I
InChIInChI=1S/C20H29N5OS.HI/c1-16-13-23-19(27-16)7-8-22-20(21-2)24-14-17-5-3-4-6-18(17)15-25-9-11-26-12-10-25;/h3-6,13H,7-12,14-15H2,1-2H3,(H2,21,22,24);1H
InChIKeyNIWBAHRHVITYGK-UHFFFAOYSA-N
MW515.47 g/mol
LogP2.81
Rot. Bonds7

About 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111797154) has the molecular formula C20H30IN5OS and a molecular weight of 515.47 g/mol. Its IUPAC name is 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111797154
Molecular FormulaC20H30IN5OS
Molecular Weight515.47 g/mol
Exact Mass515.12
IUPAC Name2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ncc(C)s1)NCc1ccccc1CN1CCOCC1.I
InChIInChI=1S/C20H29N5OS.HI/c1-16-13-23-19(27-16)7-8-22-20(21-2)24-14-17-5-3-4-6-18(17)15-25-9-11-26-12-10-25;/h3-6,13H,7-12,14-15H2,1-2H3,(H2,21,22,24);1H
InChIKeyNIWBAHRHVITYGK-UHFFFAOYSA-N
XLogP2.81
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 52.81
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-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111793166
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111796735
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531549
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111839344
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111523695
1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111786284
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-naphthalen-1-ylethyl)guanidine
CID 111374493
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522381
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374097
2-methyl-1-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111047091

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111797154) is 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1ncc(C)s1)NCc1ccccc1CN1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is NIWBAHRHVITYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS.HI/c1-16-13-23-19(27-16)7-8-22-20(21-2)24-14-17-5-3-4-6-18(17)15-25-9-11-26-12-10-25;/h3-6,13H,7-12,14-15H2,1-2H3,(H2,21,22,24);1H.
What are the key properties of 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 515.47 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111797154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).