1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine

C19H28N4OS — CID 109422828

IUPAC1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(/NCCCOC(C)c1ccccc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C19H28N4OS/c1-15(17-9-6-5-7-10-17)24-12-8-11-21-19(20-3)23(4)13-18-14-25-16(2)22-18/h5-7,9-10,14-15H,8,11-13H2,1-4H3,(H,20,21)
InChIKeyOJQILYXKKXPURV-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.63
Rot. Bonds8

About 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 109422828) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID109422828
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
SMILESC/N=C(/NCCCOC(C)c1ccccc1)N(C)Cc1csc(C)n1
InChIInChI=1S/C19H28N4OS/c1-15(17-9-6-5-7-10-17)24-12-8-11-21-19(20-3)23(4)13-18-14-25-16(2)22-18/h5-7,9-10,14-15H,8,11-13H2,1-4H3,(H,20,21)
InChIKeyOJQILYXKKXPURV-UHFFFAOYSA-N
XLogP3.63
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-3-[3-(2-methylphenoxy)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423882
3-[3-(4-methoxyphenoxy)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424644
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 109424017
1-butyl-1,2-dimethyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111160314
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-phenylmethoxyethyl)guanidine
CID 109424952
3-(5-methoxypentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424610
1,2-dimethyl-3-(5-methylhexyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420791
1,1,2-trimethyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 75421270
1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422188
1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425049
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109421042
3-[4-(diethylamino)butyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422331

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine (CID 109422828) is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine is C/N=C(/NCCCOC(C)c1ccccc1)N(C)Cc1csc(C)n1.
What is the InChIKey of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is OJQILYXKKXPURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-15(17-9-6-5-7-10-17)24-12-8-11-21-19(20-3)23(4)13-18-14-25-16(2)22-18/h5-7,9-10,14-15H,8,11-13H2,1-4H3,(H,20,21).
What are the key properties of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine?
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 360.53 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 109422828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).