1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine

C20H29N5O2 — CID 109384667

IUPAC1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
SMILESCCCc1noc(-c2cccc(CN/C(=N/C)N(C)CC3CCOC3)c2)n1
InChIInChI=1S/C20H29N5O2/c1-4-6-18-23-19(27-24-18)17-8-5-7-15(11-17)12-22-20(21-2)25(3)13-16-9-10-26-14-16/h5,7-8,11,16H,4,6,9-10,12-14H2,1-3H3,(H,21,22)
InChIKeyWKVQEJLHYCKWTP-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.73
Rot. Bonds7

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine (PubChem CID 109384667) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
PubChem CID109384667
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
SMILESCCCc1noc(-c2cccc(CN/C(=N/C)N(C)CC3CCOC3)c2)n1
InChIInChI=1S/C20H29N5O2/c1-4-6-18-23-19(27-24-18)17-8-5-7-15(11-17)12-22-20(21-2)25(3)13-16-9-10-26-14-16/h5,7-8,11,16H,4,6,9-10,12-14H2,1-3H3,(H,21,22)
InChIKeyWKVQEJLHYCKWTP-UHFFFAOYSA-N
XLogP2.73
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
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

1,2-dimethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382260
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 109385270
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 109385890
2-methyl-1-(2-methylpropyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111179144
3-[(3-cyclohexyloxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385221
2-(dimethylamino)-N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 109384749
1-methyl-1-(oxolan-3-ylmethyl)-3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]urea
CID 131901257
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111233130
1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382384
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 109384691
3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384532
N-[3-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 109382309

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine (CID 109384667) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine is CCCc1noc(-c2cccc(CN/C(=N/C)N(C)CC3CCOC3)c2)n1.
What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine?
The InChIKey is WKVQEJLHYCKWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-4-6-18-23-19(27-24-18)17-8-5-7-15(11-17)12-22-20(21-2)25(3)13-16-9-10-26-14-16/h5,7-8,11,16H,4,6,9-10,12-14H2,1-3H3,(H,21,22).
What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine?
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine has a molecular weight of 371.49 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 109384667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).