1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine

C20H30N4O2S — CID 111682454

IUPAC1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCc1csc(C(C)(C)C)n1)NCC(C)Oc1ccccc1OC
InChIInChI=1S/C20H30N4O2S/c1-14(26-17-10-8-7-9-16(17)25-6)11-22-19(21-5)23-12-15-13-27-18(24-15)20(2,3)4/h7-10,13-14H,11-12H2,1-6H3,(H2,21,22,23)
InChIKeyWNDSLRXLGHHDMD-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.58
Rot. Bonds7

About 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine

1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine (PubChem CID 111682454) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
PubChem CID111682454
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCc1csc(C(C)(C)C)n1)NCC(C)Oc1ccccc1OC
InChIInChI=1S/C20H30N4O2S/c1-14(26-17-10-8-7-9-16(17)25-6)11-22-19(21-5)23-12-15-13-27-18(24-15)20(2,3)4/h7-10,13-14H,11-12H2,1-6H3,(H2,21,22,23)
InChIKeyWNDSLRXLGHHDMD-UHFFFAOYSA-N
XLogP3.58
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.58
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'}

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Related Compounds

1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111503189
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 109404417
1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111683428
1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111683229
1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111683452
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170599
1-[(4-chlorophenyl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502911
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360189
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111682194
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111682632
1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682643

Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine (CID 111682454) is 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine is C/N=C(\NCc1csc(C(C)(C)C)n1)NCC(C)Oc1ccccc1OC.
What is the InChIKey of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine?
The InChIKey is WNDSLRXLGHHDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-14(26-17-10-8-7-9-16(17)25-6)11-22-19(21-5)23-12-15-13-27-18(24-15)20(2,3)4/h7-10,13-14H,11-12H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine?
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine has a molecular weight of 390.55 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111682454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).