1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

C21H30N4O2 — CID 111985565

IUPAC1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC1(O)CCCCC1
InChIInChI=1S/C21H30N4O2/c1-3-22-20(24-15-21(26)11-5-4-6-12-21)23-13-18-14-27-19(25-18)17-9-7-16(2)8-10-17/h7-10,14,26H,3-6,11-13,15H2,1-2H3,(H2,22,23,24)
InChIKeyDSFUATAEUMACPT-UHFFFAOYSA-N
MW370.50 g/mol
LogP3.40
Rot. Bonds6

About 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine

1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (PubChem CID 111985565) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
PubChem CID111985565
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Name1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC1(O)CCCCC1
InChIInChI=1S/C21H30N4O2/c1-3-22-20(24-15-21(26)11-5-4-6-12-21)23-13-18-14-27-19(25-18)17-9-7-16(2)8-10-17/h7-10,14,26H,3-6,11-13,15H2,1-2H3,(H2,22,23,24)
InChIKeyDSFUATAEUMACPT-UHFFFAOYSA-N
XLogP3.40
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.40
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-[(1-hydroxycyclohexyl)methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]urea
CID 111509610
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-prop-2-ynylguanidine
CID 111591703
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-pentylguanidine;hydroiodide
CID 111590136
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111985550
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111591132
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111591533
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591220
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111592266
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403843
1-[4-(diethylamino)butyl]-3-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111592203
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591988
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 109432511

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine (CID 111985565) is 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC1(O)CCCCC1.
What is the InChIKey of 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
The InChIKey is DSFUATAEUMACPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-3-22-20(24-15-21(26)11-5-4-6-12-21)23-13-18-14-27-19(25-18)17-9-7-16(2)8-10-17/h7-10,14,26H,3-6,11-13,15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine?
1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine has a molecular weight of 370.50 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine is sourced from PubChem (CID 111985565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).