2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine

C17H30N4S — CID 111345115

IUPAC2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCCN(C)Cc1ccccc1)NCCSC
InChIInChI=1S/C17H30N4S/c1-4-18-17(20-12-14-22-3)19-11-8-13-21(2)15-16-9-6-5-7-10-16/h5-7,9-10H,4,8,11-15H2,1-3H3,(H2,18,19,20)
InChIKeyUBQYPHKHBSKCPS-UHFFFAOYSA-N
MW322.52 g/mol
LogP2.43
Rot. Bonds10

About 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine

2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111345115) has the molecular formula C17H30N4S and a molecular weight of 322.52 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111345115
Molecular FormulaC17H30N4S
Molecular Weight322.52 g/mol
Exact Mass322.22
IUPAC Name2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCCN(C)Cc1ccccc1)NCCSC
InChIInChI=1S/C17H30N4S/c1-4-18-17(20-12-14-22-3)19-11-8-13-21(2)15-16-9-6-5-7-10-16/h5-7,9-10H,4,8,11-15H2,1-3H3,(H2,18,19,20)
InChIKeyUBQYPHKHBSKCPS-UHFFFAOYSA-N
XLogP2.43
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945502
3-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942064
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127142
N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-methylpropanamide
CID 111627434
1-[3-[benzyl(methyl)amino]propyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223998
1-ethyl-3-(3-methylsulfanylpropyl)-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111769514
1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111345758
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344133
2-[3-(dimethylamino)propyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135292
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190428
2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921997

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine (CID 111345115) is 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine is CCN/C(=N\CCCN(C)Cc1ccccc1)NCCSC.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is UBQYPHKHBSKCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S/c1-4-18-17(20-12-14-22-3)19-11-8-13-21(2)15-16-9-6-5-7-10-16/h5-7,9-10H,4,8,11-15H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 322.52 g/mol, XLogP of 2.43, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[benzyl(methyl)amino]propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111345115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).