2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethylguanidine

C22H35N5O2 — CID 111594304

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC(c1ccccc1OC)N(C)C
InChIInChI=1S/C22H35N5O2/c1-8-23-21(26-15-20-24-14-19(29-20)22(2,3)4)25-13-17(27(5)6)16-11-9-10-12-18(16)28-7/h9-12,14,17H,8,13,15H2,1-7H3,(H2,23,25,26)
InChIKeyNXLVMTBQZOVQMA-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.34
Rot. Bonds8

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethylguanidine

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethylguanidine (PubChem CID 111594304) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethylguanidine
PubChem CID111594304
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC(c1ccccc1OC)N(C)C
InChIInChI=1S/C22H35N5O2/c1-8-23-21(26-15-20-24-14-19(29-20)22(2,3)4)25-13-17(27(5)6)16-11-9-10-12-18(16)28-7/h9-12,14,17H,8,13,15H2,1-7H3,(H2,23,25,26)
InChIKeyNXLVMTBQZOVQMA-UHFFFAOYSA-N
XLogP3.34
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.34
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'}

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Related Compounds

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 111593458
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111593054
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111594275
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-phenylpropyl)guanidine
CID 111593790
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955159
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111672176
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111595522
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111593076
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111592823
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111593196
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111592419
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111592356

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethylguanidine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethylguanidine (CID 111594304) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethylguanidine is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC(c1ccccc1OC)N(C)C.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethylguanidine?
The InChIKey is NXLVMTBQZOVQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-8-23-21(26-15-20-24-14-19(29-20)22(2,3)4)25-13-17(27(5)6)16-11-9-10-12-18(16)28-7/h9-12,14,17H,8,13,15H2,1-7H3,(H2,23,25,26).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethylguanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethylguanidine has a molecular weight of 401.56 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111594304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).