2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C23H29N5O3 — CID 111585239

IUPAC2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OCCOc2ccccc2)nc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C23H29N5O3/c1-17(2)21-13-20(31-28-21)16-27-23(24-3)26-15-18-9-10-22(25-14-18)30-12-11-29-19-7-5-4-6-8-19/h4-10,13-14,17H,11-12,15-16H2,1-3H3,(H2,24,26,27)
InChIKeyPVGVOSADNOHPBH-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.52
Rot. Bonds10

About 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111585239) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111585239
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OCCOc2ccccc2)nc1)NCc1cc(C(C)C)no1
InChIInChI=1S/C23H29N5O3/c1-17(2)21-13-20(31-28-21)16-27-23(24-3)26-15-18-9-10-22(25-14-18)30-12-11-29-19-7-5-4-6-8-19/h4-10,13-14,17H,11-12,15-16H2,1-3H3,(H2,24,26,27)
InChIKeyPVGVOSADNOHPBH-UHFFFAOYSA-N
XLogP3.52
TPSA93.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584415
2-methyl-1-(3-phenoxypropyl)-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585220
2-methyl-1-[[3-(phenoxymethyl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585575
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587186
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005075
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111844188
2-methyl-1-(2-phenoxyethyl)-3-[(6-propoxy-3-pyridinyl)methyl]guanidine
CID 111834161
2-methyl-1-[2-(2-phenylphenoxy)ethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585365
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111266290
2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940974
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109408289
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585157

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111585239) is 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is C/N=C(/NCc1ccc(OCCOc2ccccc2)nc1)NCc1cc(C(C)C)no1.
What is the InChIKey of 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is PVGVOSADNOHPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-17(2)21-13-20(31-28-21)16-27-23(24-3)26-15-18-9-10-22(25-14-18)30-12-11-29-19-7-5-4-6-8-19/h4-10,13-14,17H,11-12,15-16H2,1-3H3,(H2,24,26,27).
What are the key properties of 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 423.52 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111585239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).