2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine

C17H30N4 — CID 111127142

IUPAC2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\CCCN(C)Cc1ccccc1)NC(C)C
InChIInChI=1S/C17H30N4/c1-5-18-17(20-15(2)3)19-12-9-13-21(4)14-16-10-7-6-8-11-16/h6-8,10-11,15H,5,9,12-14H2,1-4H3,(H2,18,19,20)
InChIKeyDXIKVMYKCANSPD-UHFFFAOYSA-N
MW290.46 g/mol
LogP2.47
Rot. Bonds8

About 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine

2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine (PubChem CID 111127142) has the molecular formula C17H30N4 and a molecular weight of 290.46 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine
PubChem CID111127142
Molecular FormulaC17H30N4
Molecular Weight290.46 g/mol
Exact Mass290.25
IUPAC Name2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\CCCN(C)Cc1ccccc1)NC(C)C
InChIInChI=1S/C17H30N4/c1-5-18-17(20-15(2)3)19-12-9-13-21(4)14-16-10-7-6-8-11-16/h6-8,10-11,15H,5,9,12-14H2,1-4H3,(H2,18,19,20)
InChIKeyDXIKVMYKCANSPD-UHFFFAOYSA-N
XLogP2.47
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110942282
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345115
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190428
N'-[3-[benzyl(methyl)amino]propyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956566
2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945502
3-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942064
1-[3-[benzyl(methyl)amino]propyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223998
2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921997
2-(3-anilinopropyl)-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111127393
1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-propan-2-ylguanidine;hydroiodide
CID 111834620
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172208
ethyl 4-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329156

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine?
The IUPAC name of 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine (CID 111127142) is 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine is CCN/C(=N\CCCN(C)Cc1ccccc1)NC(C)C.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine?
The InChIKey is DXIKVMYKCANSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4/c1-5-18-17(20-15(2)3)19-12-9-13-21(4)14-16-10-7-6-8-11-16/h6-8,10-11,15H,5,9,12-14H2,1-4H3,(H2,18,19,20).
What are the key properties of 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine?
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine has a molecular weight of 290.46 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111127142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).