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

C22H32N4O — CID 111595836

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1(c2ccccc2C)CC1
InChIInChI=1S/C22H32N4O/c1-6-23-20(25-14-19-24-13-18(27-19)21(3,4)5)26-15-22(11-12-22)17-10-8-7-9-16(17)2/h7-10,13H,6,11-12,14-15H2,1-5H3,(H2,23,25,26)
InChIKeyMGBWXDCEAZFKAZ-UHFFFAOYSA-N
MW368.53 g/mol
LogP4.07
Rot. Bonds6

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

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine (PubChem CID 111595836) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
PubChem CID111595836
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1(c2ccccc2C)CC1
InChIInChI=1S/C22H32N4O/c1-6-23-20(25-14-19-24-13-18(27-19)21(3,4)5)26-15-22(11-12-22)17-10-8-7-9-16(17)2/h7-10,13H,6,11-12,14-15H2,1-5H3,(H2,23,25,26)
InChIKeyMGBWXDCEAZFKAZ-UHFFFAOYSA-N
XLogP4.07
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 54.07
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-phenylcyclopropyl)methyl]guanidine
CID 111592419
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-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111592642
1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956516
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-(2-phenylpropyl)guanidine
CID 111593790
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-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111593792
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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-ethylguanidine
CID 111593097
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111595518
N-[2-[[N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-hydroxybenzamide
CID 111991367

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine (CID 111595836) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCC1(c2ccccc2C)CC1.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine?
The InChIKey is MGBWXDCEAZFKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-6-23-20(25-14-19-24-13-18(27-19)21(3,4)5)26-15-22(11-12-22)17-10-8-7-9-16(17)2/h7-10,13H,6,11-12,14-15H2,1-5H3,(H2,23,25,26).
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine has a molecular weight of 368.53 g/mol, XLogP of 4.07, 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-(2-methylphenyl)cyclopropyl]methyl]guanidine is sourced from PubChem (CID 111595836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).