1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine

C22H33N5O2S — CID 111768989

IUPAC1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
SMILESC/N=C(\NCCOc1ccc(OC)cc1)NCC1CCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C22H33N5O2S/c1-17-26-19(16-30-17)15-27-11-8-18(9-12-27)14-25-22(23-2)24-10-13-29-21-6-4-20(28-3)5-7-21/h4-7,16,18H,8-15H2,1-3H3,(H2,23,24,25)
InChIKeySBIKHIMHDKICHX-UHFFFAOYSA-N
MW431.61 g/mol
LogP2.92
Rot. Bonds9

About 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine

1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine (PubChem CID 111768989) has the molecular formula C22H33N5O2S and a molecular weight of 431.61 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
PubChem CID111768989
Molecular FormulaC22H33N5O2S
Molecular Weight431.61 g/mol
Exact Mass431.24
IUPAC Name1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
SMILESC/N=C(\NCCOc1ccc(OC)cc1)NCC1CCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C22H33N5O2S/c1-17-26-19(16-30-17)15-27-11-8-18(9-12-27)14-25-22(23-2)24-10-13-29-21-6-4-20(28-3)5-7-21/h4-7,16,18H,8-15H2,1-3H3,(H2,23,24,25)
InChIKeySBIKHIMHDKICHX-UHFFFAOYSA-N
XLogP2.92
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111764210
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111766947
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111763127
2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119159981
2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111762182
1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111759904
2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760874
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111410760
2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983136
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111764766
1-[(1-ethylpyrrolidin-3-yl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933753
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344965

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine (CID 111768989) is 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine is C/N=C(\NCCOc1ccc(OC)cc1)NCC1CCN(Cc2csc(C)n2)CC1.
What is the InChIKey of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine?
The InChIKey is SBIKHIMHDKICHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S/c1-17-26-19(16-30-17)15-27-11-8-18(9-12-27)14-25-22(23-2)24-10-13-29-21-6-4-20(28-3)5-7-21/h4-7,16,18H,8-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine?
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine has a molecular weight of 431.61 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111768989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).