3-ethyl-1-methyl-2-[(E)-pent-3-enyl]-1-pent-4-enylguanidine

C14H27N3 — CID 109497826

IUPAC3-ethyl-1-methyl-2-[(E)-pent-3-enyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\CC/C=C/C)NCC
InChIInChI=1S/C14H27N3/c1-5-8-10-12-16-14(15-7-3)17(4)13-11-9-6-2/h5-6,8H,2,7,9-13H2,1,3-4H3,(H,15,16)/b8-5+
InChIKeyDOZLLCPOCXMAFT-VMPITWQZSA-N
MW237.39 g/mol
LogP2.82
Rot. Bonds8

About 3-ethyl-1-methyl-2-[(E)-pent-3-enyl]-1-pent-4-enylguanidine

3-ethyl-1-methyl-2-[(E)-pent-3-enyl]-1-pent-4-enylguanidine (PubChem CID 109497826) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[(E)-pent-3-enyl]-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[(E)-pent-3-enyl]-1-pent-4-enylguanidine
PubChem CID109497826
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name3-ethyl-1-methyl-2-[(E)-pent-3-enyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\CC/C=C/C)NCC
InChIInChI=1S/C14H27N3/c1-5-8-10-12-16-14(15-7-3)17(4)13-11-9-6-2/h5-6,8H,2,7,9-13H2,1,3-4H3,(H,15,16)/b8-5+
InChIKeyDOZLLCPOCXMAFT-VMPITWQZSA-N
XLogP2.82
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-2-(3-fluoropropyl)-1-hept-6-enyl-1-methylguanidine
CID 109484011
3-(3-Fluoropropyl)-1-hept-6-enyl-1,2-dimethylguanidine
CID 109484401
3-Ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109496212
3-Ethyl-1-methyl-1-pent-4-enyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109496213
1,2-Dimethyl-1-pent-4-enyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109497267
1,2-Dimethyl-1-pent-4-enyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109497268
2-(2,2-Difluoroethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109497288
3-(2,2-Difluoroethyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497790
3-Ethyl-2-(3-fluoropropyl)-1-methyl-1-pent-4-enylguanidine
CID 109498332
3-(3-Fluoropropyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499214
1-Cyclopent-3-en-1-yl-3-ethyl-2-(3-fluoropropyl)guanidine
CID 109771081
2-methyl-1-[(E)-pent-3-enyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986500

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[(E)-pent-3-enyl]-1-pent-4-enylguanidine?
The IUPAC name of 3-ethyl-1-methyl-2-[(E)-pent-3-enyl]-1-pent-4-enylguanidine (CID 109497826) is 3-ethyl-1-methyl-2-[(E)-pent-3-enyl]-1-pent-4-enylguanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-[(E)-pent-3-enyl]-1-pent-4-enylguanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-[(E)-pent-3-enyl]-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\CC/C=C/C)NCC.
What is the InChIKey of 3-ethyl-1-methyl-2-[(E)-pent-3-enyl]-1-pent-4-enylguanidine?
The InChIKey is DOZLLCPOCXMAFT-VMPITWQZSA-N. The full InChI is InChI=1S/C14H27N3/c1-5-8-10-12-16-14(15-7-3)17(4)13-11-9-6-2/h5-6,8H,2,7,9-13H2,1,3-4H3,(H,15,16)/b8-5+.
What are the key properties of 3-ethyl-1-methyl-2-[(E)-pent-3-enyl]-1-pent-4-enylguanidine?
3-ethyl-1-methyl-2-[(E)-pent-3-enyl]-1-pent-4-enylguanidine has a molecular weight of 237.39 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[(E)-pent-3-enyl]-1-pent-4-enylguanidine is sourced from PubChem (CID 109497826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).