1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C18H31IN4O — CID 111584599

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCCC1=CCCCC1.I
InChIInChI=1S/C18H30N4O.HI/c1-4-19-18(20-11-10-15-8-6-5-7-9-15)21-13-16-12-17(14(2)3)22-23-16;/h8,12,14H,4-7,9-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyURJJAWMFIJONKT-UHFFFAOYSA-N
MW446.38 g/mol
LogP4.36
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111584599) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111584599
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCCC1=CCCCC1.I
InChIInChI=1S/C18H30N4O.HI/c1-4-19-18(20-11-10-15-8-6-5-7-9-15)21-13-16-12-17(14(2)3)22-23-16;/h8,12,14H,4-7,9-11,13H2,1-3H3,(H2,19,20,21);1H
InChIKeyURJJAWMFIJONKT-UHFFFAOYSA-N
XLogP4.36
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111782393
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586022
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111791922
1-ethyl-3-(4-methylpentyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585503
1-ethyl-3-propan-2-yl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111791923
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584888
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584674
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586605
1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111981507
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585749
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584546
1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584452

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111584599) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(C(C)C)no1)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is URJJAWMFIJONKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-4-19-18(20-11-10-15-8-6-5-7-9-15)21-13-16-12-17(14(2)3)22-23-16;/h8,12,14H,4-7,9-11,13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111584599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).