1-(4-aminobutyl)-1-(1-aminoethyl)-2-[(E)-but-1-enyl]guanidine

C11H25N5 — CID 146319376

IUPAC1-(4-aminobutyl)-1-(1-aminoethyl)-2-[(E)-but-1-enyl]guanidine
SMILESCC/C=C/N=C(\N)N(CCCCN)C(C)N
InChIInChI=1S/C11H25N5/c1-3-4-8-15-11(14)16(10(2)13)9-6-5-7-12/h4,8,10H,3,5-7,9,12-13H2,1-2H3,(H2,14,15)/b8-4+
InChIKeyQVEHCGDYXKXIMN-XBXARRHUSA-N
MW227.36 g/mol
LogP0.57
Rot. Bonds7

About 1-(4-aminobutyl)-1-(1-aminoethyl)-2-[(E)-but-1-enyl]guanidine

1-(4-aminobutyl)-1-(1-aminoethyl)-2-[(E)-but-1-enyl]guanidine (PubChem CID 146319376) has the molecular formula C11H25N5 and a molecular weight of 227.36 g/mol. Its IUPAC name is 1-(4-aminobutyl)-1-(1-aminoethyl)-2-[(E)-but-1-enyl]guanidine.

Molecular Properties

Compound Name1-(4-aminobutyl)-1-(1-aminoethyl)-2-[(E)-but-1-enyl]guanidine
PubChem CID146319376
Molecular FormulaC11H25N5
Molecular Weight227.36 g/mol
Exact Mass227.21
IUPAC Name1-(4-aminobutyl)-1-(1-aminoethyl)-2-[(E)-but-1-enyl]guanidine
SMILESCC/C=C/N=C(\N)N(CCCCN)C(C)N
InChIInChI=1S/C11H25N5/c1-3-4-8-15-11(14)16(10(2)13)9-6-5-7-12/h4,8,10H,3,5-7,9,12-13H2,1-2H3,(H2,14,15)/b8-4+
InChIKeyQVEHCGDYXKXIMN-XBXARRHUSA-N
XLogP0.57
TPSA93.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.36
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(4-aminobutyl)-1-(1-aminoethyl)-2-[(E)-but-1-enyl]guanidine 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-(4-aminobutyl)-1-(1-aminoethyl)-2-[(E)-but-1-enyl]guanidine?
The IUPAC name of 1-(4-aminobutyl)-1-(1-aminoethyl)-2-[(E)-but-1-enyl]guanidine (CID 146319376) is 1-(4-aminobutyl)-1-(1-aminoethyl)-2-[(E)-but-1-enyl]guanidine.
What is the SMILES notation for 1-(4-aminobutyl)-1-(1-aminoethyl)-2-[(E)-but-1-enyl]guanidine?
The canonical SMILES for 1-(4-aminobutyl)-1-(1-aminoethyl)-2-[(E)-but-1-enyl]guanidine is CC/C=C/N=C(\N)N(CCCCN)C(C)N.
What is the InChIKey of 1-(4-aminobutyl)-1-(1-aminoethyl)-2-[(E)-but-1-enyl]guanidine?
The InChIKey is QVEHCGDYXKXIMN-XBXARRHUSA-N. The full InChI is InChI=1S/C11H25N5/c1-3-4-8-15-11(14)16(10(2)13)9-6-5-7-12/h4,8,10H,3,5-7,9,12-13H2,1-2H3,(H2,14,15)/b8-4+.
What are the key properties of 1-(4-aminobutyl)-1-(1-aminoethyl)-2-[(E)-but-1-enyl]guanidine?
1-(4-aminobutyl)-1-(1-aminoethyl)-2-[(E)-but-1-enyl]guanidine has a molecular weight of 227.36 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-1-(1-aminoethyl)-2-[(E)-but-1-enyl]guanidine is sourced from PubChem (CID 146319376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).