2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine

C16H28N4 — CID 111758662

IUPAC2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCNC(C)(C)C
InChIInChI=1S/C16H28N4/c1-5-17-15(18-11-12-20-16(2,3)4)19-13-14-9-7-6-8-10-14/h6-10,20H,5,11-13H2,1-4H3,(H2,17,18,19)
InChIKeyGDPFUEXJVJDJJH-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.13
Rot. Bonds6

About 2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine

2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine (PubChem CID 111758662) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine
PubChem CID111758662
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCNC(C)(C)C
InChIInChI=1S/C16H28N4/c1-5-17-15(18-11-12-20-16(2,3)4)19-13-14-9-7-6-8-10-14/h6-10,20H,5,11-13H2,1-4H3,(H2,17,18,19)
InChIKeyGDPFUEXJVJDJJH-UHFFFAOYSA-N
XLogP2.13
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}

Analyze 2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine 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-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111769435
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111766901
2-[2-(tert-butylamino)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111760825
2-benzyl-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604528
2-benzyl-1-[2-(dimethylamino)-2-methylpropyl]-3-ethylguanidine
CID 110953942
2-benzyl-1-(2-ethoxyethyl)-3-ethylguanidine
CID 110954950
2-benzyl-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 110954988
2-benzyl-1-ethyl-3-(2-phenylmethoxyethyl)guanidine
CID 111963897
1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110925501
2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 110954236
2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110953064
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-2,2-dimethylpropanamide;hydroiodide
CID 110954727

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine?
The IUPAC name of 2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine (CID 111758662) is 2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine.
What is the SMILES notation for 2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine?
The canonical SMILES for 2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine is CCN/C(=N\Cc1ccccc1)NCCNC(C)(C)C.
What is the InChIKey of 2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine?
The InChIKey is GDPFUEXJVJDJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-5-17-15(18-11-12-20-16(2,3)4)19-13-14-9-7-6-8-10-14/h6-10,20H,5,11-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine?
2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine has a molecular weight of 276.43 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[2-(tert-butylamino)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111758662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).