1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine

C22H34N4OS — CID 111716148

IUPAC1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sc(-c2ccccc2)nc1C)NCC(CC)(CC)CCO
InChIInChI=1S/C22H34N4OS/c1-5-22(6-2,13-14-27)16-25-21(23-7-3)24-15-19-17(4)26-20(28-19)18-11-9-8-10-12-18/h8-12,27H,5-7,13-16H2,1-4H3,(H2,23,24,25)
InChIKeyDXGULFCWMNXBSE-UHFFFAOYSA-N
MW402.61 g/mol
LogP4.36
Rot. Bonds10

About 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine

1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine (PubChem CID 111716148) has the molecular formula C22H34N4OS and a molecular weight of 402.61 g/mol. Its IUPAC name is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
PubChem CID111716148
Molecular FormulaC22H34N4OS
Molecular Weight402.61 g/mol
Exact Mass402.25
IUPAC Name1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sc(-c2ccccc2)nc1C)NCC(CC)(CC)CCO
InChIInChI=1S/C22H34N4OS/c1-5-22(6-2,13-14-27)16-25-21(23-7-3)24-15-19-17(4)26-20(28-19)18-11-9-8-10-12-18/h8-12,27H,5-7,13-16H2,1-4H3,(H2,23,24,25)
InChIKeyDXGULFCWMNXBSE-UHFFFAOYSA-N
XLogP4.36
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 54.36
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-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-prop-2-ynylguanidine
CID 111849852
1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-propylguanidine
CID 111227453
1-(cyclopropylmethyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111868368
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111716615
1-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193412
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111716194
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111716558
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111716531
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111223964
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111716557
N-[2-[[N-ethyl-N'-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927326
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111532513

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine (CID 111716148) is 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1sc(-c2ccccc2)nc1C)NCC(CC)(CC)CCO.
What is the InChIKey of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
The InChIKey is DXGULFCWMNXBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS/c1-5-22(6-2,13-14-27)16-25-21(23-7-3)24-15-19-17(4)26-20(28-19)18-11-9-8-10-12-18/h8-12,27H,5-7,13-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine?
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine has a molecular weight of 402.61 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111716148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).