1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine

C16H25N3 — CID 111587867

IUPAC1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine
SMILESC/C=C/CCN/C(=N/Cc1ccccc1C)NCC
InChIInChI=1S/C16H25N3/c1-4-6-9-12-18-16(17-5-2)19-13-15-11-8-7-10-14(15)3/h4,6-8,10-11H,5,9,12-13H2,1-3H3,(H2,17,18,19)/b6-4+
InChIKeyAMPDUPOKWREICY-GQCTYLIASA-N
MW259.40 g/mol
LogP3.02
Rot. Bonds6

About 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine

1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine (PubChem CID 111587867) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine
PubChem CID111587867
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine
SMILESC/C=C/CCN/C(=N/Cc1ccccc1C)NCC
InChIInChI=1S/C16H25N3/c1-4-6-9-12-18-16(17-5-2)19-13-15-11-8-7-10-14(15)3/h4,6-8,10-11H,5,9,12-13H2,1-3H3,(H2,17,18,19)/b6-4+
InChIKeyAMPDUPOKWREICY-GQCTYLIASA-N
XLogP3.02
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.02
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-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-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

Related Compounds

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-pent-3-enylguanidine
CID 111587673
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111766901
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111360277
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine
CID 111587983
1-ethyl-3-[3-(4-hydroxyphenyl)propyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111796732
1-ethyl-3-pent-3-enyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111587968
1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111360023
N-cyclopropyl-4-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]butanamide
CID 111359240
N-ethyl-2-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111360785
1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111360727
1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360950
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359161

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine (CID 111587867) is 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine is C/C=C/CCN/C(=N/Cc1ccccc1C)NCC.
What is the InChIKey of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine?
The InChIKey is AMPDUPOKWREICY-GQCTYLIASA-N. The full InChI is InChI=1S/C16H25N3/c1-4-6-9-12-18-16(17-5-2)19-13-15-11-8-7-10-14(15)3/h4,6-8,10-11H,5,9,12-13H2,1-3H3,(H2,17,18,19)/b6-4+.
What are the key properties of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine?
1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine has a molecular weight of 259.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[(E)-pent-3-enyl]guanidine is sourced from PubChem (CID 111587867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).