3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine

C17H34N4 — CID 109497966

IUPAC3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESC=CCCCN(C)/C(=N/CC1CCN(CCC)C1)NCC
InChIInChI=1S/C17H34N4/c1-5-8-9-12-20(4)17(18-7-3)19-14-16-10-13-21(15-16)11-6-2/h5,16H,1,6-15H2,2-4H3,(H,18,19)
InChIKeyILRHGVKULWWNGL-UHFFFAOYSA-N
MW294.49 g/mol
LogP2.58
Rot. Bonds9

About 3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine

3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 109497966) has the molecular formula C17H34N4 and a molecular weight of 294.49 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
PubChem CID109497966
Molecular FormulaC17H34N4
Molecular Weight294.49 g/mol
Exact Mass294.28
IUPAC Name3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
SMILESC=CCCCN(C)/C(=N/CC1CCN(CCC)C1)NCC
InChIInChI=1S/C17H34N4/c1-5-8-9-12-20(4)17(18-7-3)19-14-16-10-13-21(15-16)11-6-2/h5,16H,1,6-15H2,2-4H3,(H,18,19)
InChIKeyILRHGVKULWWNGL-UHFFFAOYSA-N
XLogP2.58
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 109483847
1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111158271
3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109483318
3-ethyl-1-hept-6-enyl-1-methyl-2-[(1-methylsulfonylpyrrolidin-3-yl)methyl]guanidine
CID 109483119
1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111160430
3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499511
3-ethyl-1-methyl-1-pent-4-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109498319
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111273287
3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-pent-4-enylguanidine
CID 109498636
2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-1-hept-6-enyl-1-methylguanidine;hydroiodide
CID 109484346
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111285214
3-ethyl-1-methyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109495870

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine (CID 109497966) is 3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine is C=CCCCN(C)/C(=N/CC1CCN(CCC)C1)NCC.
What is the InChIKey of 3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is ILRHGVKULWWNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4/c1-5-8-9-12-20(4)17(18-7-3)19-14-16-10-13-21(15-16)11-6-2/h5,16H,1,6-15H2,2-4H3,(H,18,19).
What are the key properties of 3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine?
3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 294.49 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-pent-4-enyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 109497966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).