1-ethyl-3-[(E)-pent-3-enyl]-2-pentylguanidine

C13H27N3 — CID 111587617

IUPAC1-ethyl-3-[(E)-pent-3-enyl]-2-pentylguanidine
SMILESC/C=C/CCN/C(=N/CCCCC)NCC
InChIInChI=1S/C13H27N3/c1-4-7-9-11-15-13(14-6-3)16-12-10-8-5-2/h4,7H,5-6,8-12H2,1-3H3,(H2,14,15,16)/b7-4+
InChIKeyIGDRQIHYFWPHKX-QPJJXVBHSA-N
MW225.38 g/mol
LogP2.70
Rot. Bonds8

About 1-ethyl-3-[(E)-pent-3-enyl]-2-pentylguanidine

1-ethyl-3-[(E)-pent-3-enyl]-2-pentylguanidine (PubChem CID 111587617) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-pent-3-enyl]-2-pentylguanidine.

Molecular Properties

Compound Name1-ethyl-3-[(E)-pent-3-enyl]-2-pentylguanidine
PubChem CID111587617
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name1-ethyl-3-[(E)-pent-3-enyl]-2-pentylguanidine
SMILESC/C=C/CCN/C(=N/CCCCC)NCC
InChIInChI=1S/C13H27N3/c1-4-7-9-11-15-13(14-6-3)16-12-10-8-5-2/h4,7H,5-6,8-12H2,1-3H3,(H2,14,15,16)/b7-4+
InChIKeyIGDRQIHYFWPHKX-QPJJXVBHSA-N
XLogP2.70
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
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'}

Analyze 1-ethyl-3-[(E)-pent-3-enyl]-2-pentylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-pent-3-enyl]-2-pentylguanidine?
The IUPAC name of 1-ethyl-3-[(E)-pent-3-enyl]-2-pentylguanidine (CID 111587617) is 1-ethyl-3-[(E)-pent-3-enyl]-2-pentylguanidine.
What is the SMILES notation for 1-ethyl-3-[(E)-pent-3-enyl]-2-pentylguanidine?
The canonical SMILES for 1-ethyl-3-[(E)-pent-3-enyl]-2-pentylguanidine is C/C=C/CCN/C(=N/CCCCC)NCC.
What is the InChIKey of 1-ethyl-3-[(E)-pent-3-enyl]-2-pentylguanidine?
The InChIKey is IGDRQIHYFWPHKX-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H27N3/c1-4-7-9-11-15-13(14-6-3)16-12-10-8-5-2/h4,7H,5-6,8-12H2,1-3H3,(H2,14,15,16)/b7-4+.
What are the key properties of 1-ethyl-3-[(E)-pent-3-enyl]-2-pentylguanidine?
1-ethyl-3-[(E)-pent-3-enyl]-2-pentylguanidine has a molecular weight of 225.38 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-pent-3-enyl]-2-pentylguanidine is sourced from PubChem (CID 111587617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).