3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

C19H35N5O — CID 109483863

IUPAC3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC=CCCCCCN(C)/C(=N/CCCc1nc(C(C)C)no1)NCC
InChIInChI=1S/C19H35N5O/c1-6-8-9-10-11-15-24(5)19(20-7-2)21-14-12-13-17-22-18(16(3)4)23-25-17/h6,16H,1,7-15H2,2-5H3,(H,20,21)
InChIKeyDOIPPFVNKZRPSG-UHFFFAOYSA-N
MW349.52 g/mol
LogP3.77
Rot. Bonds12

About 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 109483863) has the molecular formula C19H35N5O and a molecular weight of 349.52 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID109483863
Molecular FormulaC19H35N5O
Molecular Weight349.52 g/mol
Exact Mass349.28
IUPAC Name3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESC=CCCCCCN(C)/C(=N/CCCc1nc(C(C)C)no1)NCC
InChIInChI=1S/C19H35N5O/c1-6-8-9-10-11-15-24(5)19(20-7-2)21-14-12-13-17-22-18(16(3)4)23-25-17/h6,16H,1,7-15H2,2-5H3,(H,20,21)
InChIKeyDOIPPFVNKZRPSG-UHFFFAOYSA-N
XLogP3.77
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-hept-6-enyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 109483045
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111308338
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498804
2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484295
1,1,3,3-tetramethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111080287
3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 109483954
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109498492
1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111160754
3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(oxan-4-yloxy)propyl]guanidine
CID 109484377
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 109423080
3-ethyl-1-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496809
3-ethyl-2-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497347

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 109483863) is 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is C=CCCCCCN(C)/C(=N/CCCc1nc(C(C)C)no1)NCC.
What is the InChIKey of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is DOIPPFVNKZRPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O/c1-6-8-9-10-11-15-24(5)19(20-7-2)21-14-12-13-17-22-18(16(3)4)23-25-17/h6,16H,1,7-15H2,2-5H3,(H,20,21).
What are the key properties of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 349.52 g/mol, XLogP of 3.77, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 109483863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).