1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine

C20H30N4O2 — CID 111593764

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1cccc(OC)c1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C20H30N4O2/c1-20(2,3)17-13-23-18(26-17)14-24-19(21-4)22-11-7-9-15-8-6-10-16(12-15)25-5/h6,8,10,12-13H,7,9,11,14H2,1-5H3,(H2,21,22,24)
InChIKeyYSACXZLIGGISKO-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.28
Rot. Bonds7

About 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine (PubChem CID 111593764) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine
PubChem CID111593764
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1cccc(OC)c1)NCc1ncc(C(C)(C)C)o1
InChIInChI=1S/C20H30N4O2/c1-20(2,3)17-13-23-18(26-17)14-24-19(21-4)22-11-7-9-15-8-6-10-16(12-15)25-5/h6,8,10,12-13H,7,9,11,14H2,1-5H3,(H2,21,22,24)
InChIKeyYSACXZLIGGISKO-UHFFFAOYSA-N
XLogP3.28
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111594797
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111592960
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111594796
1-[3-(3-methoxyphenyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110976023
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111136425
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898231
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111594184
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111595410
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine
CID 111594426
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111595510
1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111592344
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610365

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine (CID 111593764) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine is C/N=C(/NCCCc1cccc(OC)c1)NCc1ncc(C(C)(C)C)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine?
The InChIKey is YSACXZLIGGISKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-20(2,3)17-13-23-18(26-17)14-24-19(21-4)22-11-7-9-15-8-6-10-16(12-15)25-5/h6,8,10,12-13H,7,9,11,14H2,1-5H3,(H2,21,22,24).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine has a molecular weight of 358.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[3-(3-methoxyphenyl)propyl]-2-methylguanidine is sourced from PubChem (CID 111593764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).