1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine

C19H29N5O — CID 111649554

IUPAC1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESCCN/C(=N\CCCc1nc(C)no1)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C19H29N5O/c1-5-20-19(21-9-6-7-18-23-16(4)24-25-18)22-10-8-17-12-14(2)11-15(3)13-17/h11-13H,5-10H2,1-4H3,(H2,20,21,22)
InChIKeyCCBVAAFVWNVKRR-UHFFFAOYSA-N
MW343.48 g/mol
LogP2.73
Rot. Bonds8

About 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine

1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111649554) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID111649554
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESCCN/C(=N\CCCc1nc(C)no1)NCCc1cc(C)cc(C)c1
InChIInChI=1S/C19H29N5O/c1-5-20-19(21-9-6-7-18-23-16(4)24-25-18)22-10-8-17-12-14(2)11-15(3)13-17/h11-13H,5-10H2,1-4H3,(H2,20,21,22)
InChIKeyCCBVAAFVWNVKRR-UHFFFAOYSA-N
XLogP2.73
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111649050
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenylpropyl)guanidine
CID 111198496
1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111130319
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111883157
1-ethyl-3-(3-methoxypropyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 110976052
1-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136120
1-[2-(4-tert-butylphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111892319
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111901383
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111649028
1-(3-cyclopentylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111946951
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111718619
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111278044

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111649554) is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine is CCN/C(=N\CCCc1nc(C)no1)NCCc1cc(C)cc(C)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is CCBVAAFVWNVKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-5-20-19(21-9-6-7-18-23-16(4)24-25-18)22-10-8-17-12-14(2)11-15(3)13-17/h11-13H,5-10H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 343.48 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111649554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).