1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide

C22H34IN5OS — CID 109422121

IUPAC1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(NC(C)c2ccccc2)CCOCC1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C22H33N5OS.HI/c1-17(19-8-6-5-7-9-19)26-22(10-12-28-13-11-22)16-24-21(23-3)27(4)14-20-15-29-18(2)25-20;/h5-9,15,17,26H,10-14,16H2,1-4H3,(H,23,24);1H
InChIKeyNBDXPTDJLSMDIH-UHFFFAOYSA-N
MW543.52 g/mol
LogP3.98
Rot. Bonds7

About 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 109422121) has the molecular formula C22H34IN5OS and a molecular weight of 543.52 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID109422121
Molecular FormulaC22H34IN5OS
Molecular Weight543.52 g/mol
Exact Mass543.15
IUPAC Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(NC(C)c2ccccc2)CCOCC1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C22H33N5OS.HI/c1-17(19-8-6-5-7-9-19)26-22(10-12-28-13-11-22)16-24-21(23-3)27(4)14-20-15-29-18(2)25-20;/h5-9,15,17,26H,10-14,16H2,1-4H3,(H,23,24);1H
InChIKeyNBDXPTDJLSMDIH-UHFFFAOYSA-N
XLogP3.98
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 53.98
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

3-[[4-(dimethylamino)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421480
3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109425132
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423416
3-[[1-(2-bromophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422738
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 109422828
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 109424017
3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423439
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109424051
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109422097
3-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422741
1,2-dimethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420865
1,2-dimethyl-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424438

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide (CID 109422121) is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide is C/N=C(/NCC1(NC(C)c2ccccc2)CCOCC1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is NBDXPTDJLSMDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS.HI/c1-17(19-8-6-5-7-9-19)26-22(10-12-28-13-11-22)16-24-21(23-3)27(4)14-20-15-29-18(2)25-20;/h5-9,15,17,26H,10-14,16H2,1-4H3,(H,23,24);1H.
What are the key properties of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 543.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109422121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).