2-methyl-1-pent-3-enyl-3-pentylguanidine

C12H25N3 — CID 111587959

IUPAC2-methyl-1-pent-3-enyl-3-pentylguanidine
SMILESCC=CCCN/C(=N\C)NCCCCC
InChIInChI=1S/C12H25N3/c1-4-6-8-10-14-12(13-3)15-11-9-7-5-2/h4,6H,5,7-11H2,1-3H3,(H2,13,14,15)
InChIKeyQPLNGKMSAWHIQN-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.31
Rot. Bonds7

About 2-methyl-1-pent-3-enyl-3-pentylguanidine

2-methyl-1-pent-3-enyl-3-pentylguanidine (PubChem CID 111587959) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 2-methyl-1-pent-3-enyl-3-pentylguanidine.

Molecular Properties

Compound Name2-methyl-1-pent-3-enyl-3-pentylguanidine
PubChem CID111587959
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name2-methyl-1-pent-3-enyl-3-pentylguanidine
SMILESCC=CCCN/C(=N\C)NCCCCC
InChIInChI=1S/C12H25N3/c1-4-6-8-10-14-12(13-3)15-11-9-7-5-2/h4,6H,5,7-11H2,1-3H3,(H2,13,14,15)
InChIKeyQPLNGKMSAWHIQN-UHFFFAOYSA-N
XLogP2.31
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.31
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 2-methyl-1-pent-3-enyl-3-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 2-methyl-1-pent-3-enyl-3-pentylguanidine?
The IUPAC name of 2-methyl-1-pent-3-enyl-3-pentylguanidine (CID 111587959) is 2-methyl-1-pent-3-enyl-3-pentylguanidine.
What is the SMILES notation for 2-methyl-1-pent-3-enyl-3-pentylguanidine?
The canonical SMILES for 2-methyl-1-pent-3-enyl-3-pentylguanidine is CC=CCCN/C(=N\C)NCCCCC.
What is the InChIKey of 2-methyl-1-pent-3-enyl-3-pentylguanidine?
The InChIKey is QPLNGKMSAWHIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3/c1-4-6-8-10-14-12(13-3)15-11-9-7-5-2/h4,6H,5,7-11H2,1-3H3,(H2,13,14,15).
What are the key properties of 2-methyl-1-pent-3-enyl-3-pentylguanidine?
2-methyl-1-pent-3-enyl-3-pentylguanidine has a molecular weight of 211.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-pent-3-enyl-3-pentylguanidine is sourced from PubChem (CID 111587959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).