2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

C22H24N4O2 — CID 111980529

IUPAC2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C22H24N4O2/c1-3-13-27-20-12-8-7-11-18(20)14-24-22(23-2)25-15-19-16-28-21(26-19)17-9-5-4-6-10-17/h3-12,16H,1,13-15H2,2H3,(H2,23,24,25)
InChIKeySXOASOMQHCQFND-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.77
Rot. Bonds8

About 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine

2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (PubChem CID 111980529) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
PubChem CID111980529
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCc1coc(-c2ccccc2)n1
InChIInChI=1S/C22H24N4O2/c1-3-13-27-20-12-8-7-11-18(20)14-24-22(23-2)25-15-19-16-28-21(26-19)17-9-5-4-6-10-17/h3-12,16H,1,13-15H2,2H3,(H2,23,24,25)
InChIKeySXOASOMQHCQFND-UHFFFAOYSA-N
XLogP3.77
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111980814
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552412
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553305
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553362
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552846
1-ethyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552463
1-butyl-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552466
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111983023
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111980770
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555719
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-prop-2-ynylguanidine
CID 111555985
1-(3-methoxypropyl)-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111552788

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine (CID 111980529) is 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is C=CCOc1ccccc1CN/C(=N/C)NCc1coc(-c2ccccc2)n1.
What is the InChIKey of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
The InChIKey is SXOASOMQHCQFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-3-13-27-20-12-8-7-11-18(20)14-24-22(23-2)25-15-19-16-28-21(26-19)17-9-5-4-6-10-17/h3-12,16H,1,13-15H2,2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine?
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine has a molecular weight of 376.46 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111980529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).