1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine

C20H31N5S — CID 111791382

IUPAC1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESCCN(CC)C(CN/C(=N/C)NCCc1ncc(C)s1)c1ccccc1
InChIInChI=1S/C20H31N5S/c1-5-25(6-2)18(17-10-8-7-9-11-17)15-24-20(21-4)22-13-12-19-23-14-16(3)26-19/h7-11,14,18H,5-6,12-13,15H2,1-4H3,(H2,21,22,24)
InChIKeyWHTKDBFFXFNAJJ-UHFFFAOYSA-N
MW373.57 g/mol
LogP3.24
Rot. Bonds9

About 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine

1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine (PubChem CID 111791382) has the molecular formula C20H31N5S and a molecular weight of 373.57 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
PubChem CID111791382
Molecular FormulaC20H31N5S
Molecular Weight373.57 g/mol
Exact Mass373.23
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
SMILESCCN(CC)C(CN/C(=N/C)NCCc1ncc(C)s1)c1ccccc1
InChIInChI=1S/C20H31N5S/c1-5-25(6-2)18(17-10-8-7-9-11-17)15-24-20(21-4)22-13-12-19-23-14-16(3)26-19/h7-11,14,18H,5-6,12-13,15H2,1-4H3,(H2,21,22,24)
InChIKeyWHTKDBFFXFNAJJ-UHFFFAOYSA-N
XLogP3.24
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(diethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111525423
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111797870
1-[2-(diethylamino)-2-phenylethyl]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methylguanidine
CID 111760027
2-methyl-1-(3-methylbutyl)-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111790680
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111010864
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111796735
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 111760021
1,2-dimethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111465161
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111791418
1-[2-(diethylamino)-2-phenylethyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111010701
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-prop-2-enylguanidine
CID 110981969
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523098

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine (CID 111791382) is 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine is CCN(CC)C(CN/C(=N/C)NCCc1ncc(C)s1)c1ccccc1.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
The InChIKey is WHTKDBFFXFNAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5S/c1-5-25(6-2)18(17-10-8-7-9-11-17)15-24-20(21-4)22-13-12-19-23-14-16(3)26-19/h7-11,14,18H,5-6,12-13,15H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine?
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine has a molecular weight of 373.57 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine is sourced from PubChem (CID 111791382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).