2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine

C21H30N4O — CID 111592419

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C21H30N4O/c1-5-22-19(24-14-18-23-13-17(26-18)20(2,3)4)25-15-21(11-12-21)16-9-7-6-8-10-16/h6-10,13H,5,11-12,14-15H2,1-4H3,(H2,22,24,25)
InChIKeyRSIKOSMVPXDFQT-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.76
Rot. Bonds6

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine (PubChem CID 111592419) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
PubChem CID111592419
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1(c2ccccc2)CC1
InChIInChI=1S/C21H30N4O/c1-5-22-19(24-14-18-23-13-17(26-18)20(2,3)4)25-15-21(11-12-21)16-9-7-6-8-10-16/h6-10,13H,5,11-12,14-15H2,1-4H3,(H2,22,24,25)
InChIKeyRSIKOSMVPXDFQT-UHFFFAOYSA-N
XLogP3.76
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
CID 111595836
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111592642
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-ethylcyclobutyl)methyl]guanidine;hydroiodide
CID 109470743
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-phenylpropyl)guanidine
CID 111593790
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111592823
1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111260313
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111854882
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111595594
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111593999
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-ethylguanidine
CID 111593097
N-ethyl-2-[[ethylamino-[(1-phenylcyclopropyl)methylamino]methylidene]amino]acetamide
CID 111855792
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111595518

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine (CID 111592419) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1(c2ccccc2)CC1.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The InChIKey is RSIKOSMVPXDFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-5-22-19(24-14-18-23-13-17(26-18)20(2,3)4)25-15-21(11-12-21)16-9-7-6-8-10-16/h6-10,13H,5,11-12,14-15H2,1-4H3,(H2,22,24,25).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine has a molecular weight of 354.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111592419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).