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

C21H31N5OS — CID 111763127

IUPAC1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1OC)NCC1CCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C21H31N5OS/c1-16-25-19(15-28-16)14-26-10-8-17(9-11-26)12-23-21(22-2)24-13-18-6-4-5-7-20(18)27-3/h4-7,15,17H,8-14H2,1-3H3,(H2,22,23,24)
InChIKeyBHLJGVUXJANCBX-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.04
Rot. Bonds7

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

1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine (PubChem CID 111763127) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
PubChem CID111763127
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1OC)NCC1CCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C21H31N5OS/c1-16-25-19(15-28-16)14-26-10-8-17(9-11-26)12-23-21(22-2)24-13-18-6-4-5-7-20(18)27-3/h4-7,15,17H,8-14H2,1-3H3,(H2,22,23,24)
InChIKeyBHLJGVUXJANCBX-UHFFFAOYSA-N
XLogP3.04
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.04
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

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-[(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-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111789254
1-[(2-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217398
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111766867
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111768989
2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119159981
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
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-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111339677
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine (CID 111763127) is 1-[(2-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine is C/N=C(\NCc1ccccc1OC)NCC1CCN(Cc2csc(C)n2)CC1.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine?
The InChIKey is BHLJGVUXJANCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-16-25-19(15-28-16)14-26-10-8-17(9-11-26)12-23-21(22-2)24-13-18-6-4-5-7-20(18)27-3/h4-7,15,17H,8-14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine?
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine has a molecular weight of 401.58 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111763127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).