2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]guanidine

C18H27N5O2 — CID 97327909

IUPAC2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
SMILESC/N=C(\NCc1noc(C)n1)N[C@@H](C)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C18H27N5O2/c1-12(2)11-24-16-8-6-15(7-9-16)13(3)21-18(19-5)20-10-17-22-14(4)25-23-17/h6-9,12-13H,10-11H2,1-5H3,(H2,19,20,21)/t13-/m0/s1
InChIKeyLKZCEQPIEADGAT-ZDUSSCGKSA-N
MW345.45 g/mol
LogP2.84
Rot. Bonds7

About 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]guanidine

2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]guanidine (PubChem CID 97327909) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
PubChem CID97327909
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
SMILESC/N=C(\NCc1noc(C)n1)N[C@@H](C)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C18H27N5O2/c1-12(2)11-24-16-8-6-15(7-9-16)13(3)21-18(19-5)20-10-17-22-14(4)25-23-17/h6-9,12-13H,10-11H2,1-5H3,(H2,19,20,21)/t13-/m0/s1
InChIKeyLKZCEQPIEADGAT-ZDUSSCGKSA-N
XLogP2.84
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]guanidine?
The IUPAC name of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]guanidine (CID 97327909) is 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]guanidine is C/N=C(\NCc1noc(C)n1)N[C@@H](C)c1ccc(OCC(C)C)cc1.
What is the InChIKey of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]guanidine?
The InChIKey is LKZCEQPIEADGAT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-12(2)11-24-16-8-6-15(7-9-16)13(3)21-18(19-5)20-10-17-22-14(4)25-23-17/h6-9,12-13H,10-11H2,1-5H3,(H2,19,20,21)/t13-/m0/s1.
What are the key properties of 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]guanidine?
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]guanidine has a molecular weight of 345.45 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]guanidine is sourced from PubChem (CID 97327909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).