1-(2-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine

C16H24N4O2S — CID 71865317

IUPAC1-(2-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCOCCN/C(=N\Cc1cc(C(C)C)no1)NCc1cccs1
InChIInChI=1S/C16H24N4O2S/c1-12(2)15-9-13(22-20-15)10-18-16(17-6-7-21-3)19-11-14-5-4-8-23-14/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H2,17,18,19)
InChIKeyNTXPSXIXVCBOKW-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.74
Rot. Bonds8

About 1-(2-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine

1-(2-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 71865317) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID71865317
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name1-(2-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCOCCN/C(=N\Cc1cc(C(C)C)no1)NCc1cccs1
InChIInChI=1S/C16H24N4O2S/c1-12(2)15-9-13(22-20-15)10-18-16(17-6-7-21-3)19-11-14-5-4-8-23-14/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H2,17,18,19)
InChIKeyNTXPSXIXVCBOKW-UHFFFAOYSA-N
XLogP2.74
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(furan-2-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111584721
1-(3-methoxypropyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 75364706
1-ethyl-3-(3-methoxypropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584560
2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111813602
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586145
1-ethyl-3-[3-(4-methoxyphenoxy)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584946
methyl 5-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111587156
1-ethyl-3-(4-methylpentyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585503
1-(5-methoxypentyl)-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586323
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586605
1-(3-butoxypropyl)-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584541
3,4-dichloro-N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111587469

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-(2-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine (CID 71865317) is 1-(2-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(2-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-(2-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine is COCCN/C(=N\Cc1cc(C(C)C)no1)NCc1cccs1.
What is the InChIKey of 1-(2-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is NTXPSXIXVCBOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-12(2)15-9-13(22-20-15)10-18-16(17-6-7-21-3)19-11-14-5-4-8-23-14/h4-5,8-9,12H,6-7,10-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(2-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
1-(2-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 336.46 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 71865317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).