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

C22H35N5O — CID 111593916

IUPAC1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine
SMILESCCN(CC)Cc1cccc(CN/C(=N/C)NCc2ncc(C(C)(C)C)o2)c1
InChIInChI=1S/C22H35N5O/c1-7-27(8-2)16-18-11-9-10-17(12-18)13-25-21(23-6)26-15-20-24-14-19(28-20)22(3,4)5/h9-12,14H,7-8,13,15-16H2,1-6H3,(H2,23,25,26)
InChIKeyIKIXQFPELMLKCO-UHFFFAOYSA-N
MW385.56 g/mol
LogP3.68
Rot. Bonds8

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

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111593916) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine
PubChem CID111593916
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine
SMILESCCN(CC)Cc1cccc(CN/C(=N/C)NCc2ncc(C(C)(C)C)o2)c1
InChIInChI=1S/C22H35N5O/c1-7-27(8-2)16-18-11-9-10-17(12-18)13-25-21(23-6)26-15-20-24-14-19(28-20)22(3,4)5/h9-12,14H,7-8,13,15-16H2,1-6H3,(H2,23,25,26)
InChIKeyIKIXQFPELMLKCO-UHFFFAOYSA-N
XLogP3.68
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.68
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'}

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Related Compounds

1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111594515
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methylguanidine
CID 111594941
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-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111592654
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 111592475
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111595510
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967778
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111592897
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111593373
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111606608
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111595776
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111594797

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine (CID 111593916) is 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine is CCN(CC)Cc1cccc(CN/C(=N/C)NCc2ncc(C(C)(C)C)o2)c1.
What is the InChIKey of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is IKIXQFPELMLKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-7-27(8-2)16-18-11-9-10-17(12-18)13-25-21(23-6)26-15-20-24-14-19(28-20)22(3,4)5/h9-12,14H,7-8,13,15-16H2,1-6H3,(H2,23,25,26).
What are the key properties of 1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine?
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 385.56 g/mol, XLogP of 3.68, 8 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-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111593916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).