1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine

C21H31N5O2S — CID 109388639

IUPAC1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1nc(C)c(C)s1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C21H31N5O2S/c1-14-15(2)29-20(24-14)13-23-21(22-3)25-16-6-8-26(9-7-16)17-10-18(27-4)12-19(11-17)28-5/h10-12,16H,6-9,13H2,1-5H3,(H2,22,23,25)
InChIKeyARWXYSNXAUPFKQ-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.11
Rot. Bonds6

About 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine

1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine (PubChem CID 109388639) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
PubChem CID109388639
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1nc(C)c(C)s1)NC1CCN(c2cc(OC)cc(OC)c2)CC1
InChIInChI=1S/C21H31N5O2S/c1-14-15(2)29-20(24-14)13-23-21(22-3)25-16-6-8-26(9-7-16)17-10-18(27-4)12-19(11-17)28-5/h10-12,16H,6-9,13H2,1-5H3,(H2,22,23,25)
InChIKeyARWXYSNXAUPFKQ-UHFFFAOYSA-N
XLogP3.11
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109387266
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111925581
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-(2-methoxyethyl)-2-methylguanidine
CID 109387065
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109388636
ethyl 4-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775194
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111925418
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 109387253
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109388667
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 109387524
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111774239
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 109387548
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 109387211

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine (CID 109388639) is 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine is C/N=C(\NCc1nc(C)c(C)s1)NC1CCN(c2cc(OC)cc(OC)c2)CC1.
What is the InChIKey of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is ARWXYSNXAUPFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-14-15(2)29-20(24-14)13-23-21(22-3)25-16-6-8-26(9-7-16)17-10-18(27-4)12-19(11-17)28-5/h10-12,16H,6-9,13H2,1-5H3,(H2,22,23,25).
What are the key properties of 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 417.58 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 109388639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).