2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

C24H31N5O2 — CID 111676502

IUPAC2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESCCC(CC)c1cc(CN/C(=N\C)NCc2ccc(OCc3ccccn3)cc2)on1
InChIInChI=1S/C24H31N5O2/c1-4-19(5-2)23-14-22(31-29-23)16-28-24(25-3)27-15-18-9-11-21(12-10-18)30-17-20-8-6-7-13-26-20/h6-14,19H,4-5,15-17H2,1-3H3,(H2,25,27,28)
InChIKeyFPMJHVKXOAQELE-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.42
Rot. Bonds10

About 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 111676502) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID111676502
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESCCC(CC)c1cc(CN/C(=N\C)NCc2ccc(OCc3ccccn3)cc2)on1
InChIInChI=1S/C24H31N5O2/c1-4-19(5-2)23-14-22(31-29-23)16-28-24(25-3)27-15-18-9-11-21(12-10-18)30-17-20-8-6-7-13-26-20/h6-14,19H,4-5,15-17H2,1-3H3,(H2,25,27,28)
InChIKeyFPMJHVKXOAQELE-UHFFFAOYSA-N
XLogP4.42
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.42
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'}

Analyze 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111676583
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676469
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111676395
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111512953
2-methyl-1-propyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111227954
2-methyl-1-(2-pyridin-2-ylethyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111193960
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111513394
methyl N-[4-[[[N'-methyl-N-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate;hydroiodide
CID 111675753
2-methyl-1-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675937
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675248
2-methyl-1-(4-methylpentyl)-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111943565
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111251174

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 111676502) is 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is CCC(CC)c1cc(CN/C(=N\C)NCc2ccc(OCc3ccccn3)cc2)on1.
What is the InChIKey of 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is FPMJHVKXOAQELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-4-19(5-2)23-14-22(31-29-23)16-28-24(25-3)27-15-18-9-11-21(12-10-18)30-17-20-8-6-7-13-26-20/h6-14,19H,4-5,15-17H2,1-3H3,(H2,25,27,28).
What are the key properties of 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 421.55 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111676502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).