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

C20H31N5O2S — CID 111535110

IUPAC1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
SMILESCCc1cnc(CN/C(=N\C)NCC(c2ccc(OC)c(OC)c2)N(C)C)s1
InChIInChI=1S/C20H31N5O2S/c1-7-15-11-22-19(28-15)13-24-20(21-2)23-12-16(25(3)4)14-8-9-17(26-5)18(10-14)27-6/h8-11,16H,7,12-13H2,1-6H3,(H2,21,23,24)
InChIKeyTXGAYXFPZQTTOR-UHFFFAOYSA-N
MW405.57 g/mol
LogP2.69
Rot. Bonds9

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

1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine (PubChem CID 111535110) has the molecular formula C20H31N5O2S and a molecular weight of 405.57 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
PubChem CID111535110
Molecular FormulaC20H31N5O2S
Molecular Weight405.57 g/mol
Exact Mass405.22
IUPAC Name1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
SMILESCCc1cnc(CN/C(=N\C)NCC(c2ccc(OC)c(OC)c2)N(C)C)s1
InChIInChI=1S/C20H31N5O2S/c1-7-15-11-22-19(28-15)13-24-20(21-2)23-12-16(25(3)4)14-8-9-17(26-5)18(10-14)27-6/h8-11,16H,7,12-13H2,1-6H3,(H2,21,23,24)
InChIKeyTXGAYXFPZQTTOR-UHFFFAOYSA-N
XLogP2.69
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 52.69
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-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111515209
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225454
1-(cyclopropylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111868191
1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111151731
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111533186
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111126649
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523098
1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111516890
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111535217
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900122
1-[2-(dimethylamino)-3-phenylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111536011
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978522

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine (CID 111535110) is 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine is CCc1cnc(CN/C(=N\C)NCC(c2ccc(OC)c(OC)c2)N(C)C)s1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is TXGAYXFPZQTTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2S/c1-7-15-11-22-19(28-15)13-24-20(21-2)23-12-16(25(3)4)14-8-9-17(26-5)18(10-14)27-6/h8-11,16H,7,12-13H2,1-6H3,(H2,21,23,24).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine?
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 405.57 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111535110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).