2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C20H30IN5OS — CID 111522415

IUPAC2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C)s1)NCC(c1ccc(C)cc1)N1CCOCC1.I
InChIInChI=1S/C20H29N5OS.HI/c1-15-4-6-17(7-5-15)18(25-8-10-26-11-9-25)13-23-20(21-3)24-14-19-22-12-16(2)27-19;/h4-7,12,18H,8-11,13-14H2,1-3H3,(H2,21,23,24);1H
InChIKeyYVPGXIKAHIKNFE-UHFFFAOYSA-N
MW515.47 g/mol
LogP3.12
Rot. Bonds6

About 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111522415) has the molecular formula C20H30IN5OS and a molecular weight of 515.47 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111522415
Molecular FormulaC20H30IN5OS
Molecular Weight515.47 g/mol
Exact Mass515.12
IUPAC Name2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C)s1)NCC(c1ccc(C)cc1)N1CCOCC1.I
InChIInChI=1S/C20H29N5OS.HI/c1-15-4-6-17(7-5-15)18(25-8-10-26-11-9-25)13-23-20(21-3)24-14-19-22-12-16(2)27-19;/h4-7,12,18H,8-11,13-14H2,1-3H3,(H2,21,23,24);1H
InChIKeyYVPGXIKAHIKNFE-UHFFFAOYSA-N
XLogP3.12
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 53.12
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-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111533966
2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952138
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)guanidine;hydroiodide
CID 111524823
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111514277
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111515209
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111536031
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111966221
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183192
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111522294
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968105
2-methyl-1-(2-methylpropyl)-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511667
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111532441

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111522415) is 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncc(C)s1)NCC(c1ccc(C)cc1)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is YVPGXIKAHIKNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS.HI/c1-15-4-6-17(7-5-15)18(25-8-10-26-11-9-25)13-23-20(21-3)24-14-19-22-12-16(2)27-19;/h4-7,12,18H,8-11,13-14H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 515.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111522415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).