1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide

C19H30IN5O — CID 111150917

IUPAC1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1cccc(-c2nc(CCC)no2)c1)NCC.I
InChIInChI=1S/C19H29N5O.HI/c1-4-7-12-21-19(20-6-3)22-14-15-10-8-11-16(13-15)18-23-17(9-5-2)24-25-18;/h8,10-11,13H,4-7,9,12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyDFDFWLCMEAKKHM-UHFFFAOYSA-N
MW471.39 g/mol
LogP4.16
Rot. Bonds9

About 1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide

1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111150917) has the molecular formula C19H30IN5O and a molecular weight of 471.39 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111150917
Molecular FormulaC19H30IN5O
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC Name1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1cccc(-c2nc(CCC)no2)c1)NCC.I
InChIInChI=1S/C19H29N5O.HI/c1-4-7-12-21-19(20-6-3)22-14-15-10-8-11-16(13-15)18-23-17(9-5-2)24-25-18;/h8,10-11,13H,4-7,9,12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyDFDFWLCMEAKKHM-UHFFFAOYSA-N
XLogP4.16
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 54.16
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111150918
1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 110941325
1-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906343
1-ethyl-3-(2-methylpropyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111179665
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111128620
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111233130
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111249218
2-methyl-1-(2-phenoxyethyl)-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111005817
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111227548
1-butyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-methylguanidine
CID 111150132
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111901383

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide (CID 111150917) is 1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide is CCCCN/C(=N/Cc1cccc(-c2nc(CCC)no2)c1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is DFDFWLCMEAKKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.HI/c1-4-7-12-21-19(20-6-3)22-14-15-10-8-11-16(13-15)18-23-17(9-5-2)24-25-18;/h8,10-11,13H,4-7,9,12,14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111150917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).