1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

C19H29N5S — CID 111522182

IUPAC1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC(Nc1ccccc1)C(C)C
InChIInChI=1S/C19H29N5S/c1-5-20-19(23-13-18-21-11-15(4)25-18)22-12-17(14(2)3)24-16-9-7-6-8-10-16/h6-11,14,17,24H,5,12-13H2,1-4H3,(H2,20,22,23)
InChIKeyUSUKZDDSPVXZIV-UHFFFAOYSA-N
MW359.54 g/mol
LogP3.64
Rot. Bonds8

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

1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111522182) has the molecular formula C19H29N5S and a molecular weight of 359.54 g/mol. Its IUPAC name is 1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111522182
Molecular FormulaC19H29N5S
Molecular Weight359.54 g/mol
Exact Mass359.21
IUPAC Name1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC(Nc1ccccc1)C(C)C
InChIInChI=1S/C19H29N5S/c1-5-20-19(23-13-18-21-11-15(4)25-18)22-12-17(14(2)3)24-16-9-7-6-8-10-16/h6-11,14,17,24H,5,12-13H2,1-4H3,(H2,20,22,23)
InChIKeyUSUKZDDSPVXZIV-UHFFFAOYSA-N
XLogP3.64
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.64
H-Bond Donors ≤ 53
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-anilino-3-methylbutyl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109431944
1-ethyl-3-(2-hydroxy-3-phenylmethoxypropyl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524179
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 109417392
1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954365
1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111509892
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111522294
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522157
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524447
1-(2-anilino-3-methylbutyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111536051
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522453
1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523786

Frequently Asked Questions

What is the IUPAC name of 1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111522182) is 1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(C)s1)NCC(Nc1ccccc1)C(C)C.
What is the InChIKey of 1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is USUKZDDSPVXZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5S/c1-5-20-19(23-13-18-21-11-15(4)25-18)22-12-17(14(2)3)24-16-9-7-6-8-10-16/h6-11,14,17,24H,5,12-13H2,1-4H3,(H2,20,22,23).
What are the key properties of 1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 359.54 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111522182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).