1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C16H26N6O — CID 111585749

IUPAC1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCCc1cnn(C)c1
InChIInChI=1S/C16H26N6O/c1-5-17-16(18-7-6-13-9-20-22(4)11-13)19-10-14-8-15(12(2)3)21-23-14/h8-9,11-12H,5-7,10H2,1-4H3,(H2,17,18,19)
InChIKeyCWIJCGVQTJNUAM-UHFFFAOYSA-N
MW318.43 g/mol
LogP1.83
Rot. Bonds7

About 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111585749) has the molecular formula C16H26N6O and a molecular weight of 318.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111585749
Molecular FormulaC16H26N6O
Molecular Weight318.43 g/mol
Exact Mass318.22
IUPAC Name1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCCc1cnn(C)c1
InChIInChI=1S/C16H26N6O/c1-5-17-16(18-7-6-13-9-20-22(4)11-13)19-10-14-8-15(12(2)3)21-23-14/h8-9,11-12H,5-7,10H2,1-4H3,(H2,17,18,19)
InChIKeyCWIJCGVQTJNUAM-UHFFFAOYSA-N
XLogP1.83
TPSA80.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584674
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-(2-morpholin-4-ylethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584546
1-ethyl-3-(4-methylpentyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585503
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-(furan-2-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586605
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584192
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584599
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-ethyl-3-(3-methoxypropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584560
1-ethyl-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584452
1-[3-(diethylamino)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586499

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111585749) is 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1cc(C(C)C)no1)NCCc1cnn(C)c1.
What is the InChIKey of 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is CWIJCGVQTJNUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O/c1-5-17-16(18-7-6-13-9-20-22(4)11-13)19-10-14-8-15(12(2)3)21-23-14/h8-9,11-12H,5-7,10H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 318.43 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111585749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).