2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine

C17H30N4S — CID 111057350

IUPAC2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCN(CCC/N=C(\N)NCCc1cccs1)C1CCCCC1
InChIInChI=1S/C17H30N4S/c1-21(15-7-3-2-4-8-15)13-6-11-19-17(18)20-12-10-16-9-5-14-22-16/h5,9,14-15H,2-4,6-8,10-13H2,1H3,(H3,18,19,20)
InChIKeyRYFNPKGQRRLHLQ-UHFFFAOYSA-N
MW322.52 g/mol
LogP2.85
Rot. Bonds8

About 2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine

2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111057350) has the molecular formula C17H30N4S and a molecular weight of 322.52 g/mol. Its IUPAC name is 2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine
PubChem CID111057350
Molecular FormulaC17H30N4S
Molecular Weight322.52 g/mol
Exact Mass322.22
IUPAC Name2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine
SMILESCN(CCC/N=C(\N)NCCc1cccs1)C1CCCCC1
InChIInChI=1S/C17H30N4S/c1-21(15-7-3-2-4-8-15)13-6-11-19-17(18)20-12-10-16-9-5-14-22-16/h5,9,14-15H,2-4,6-8,10-13H2,1H3,(H3,18,19,20)
InChIKeyRYFNPKGQRRLHLQ-UHFFFAOYSA-N
XLogP2.85
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 52.85
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

N-[3-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752382
2-[7-(dimethylamino)heptyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111084900
2-[2-[cyclopropyl(ethyl)amino]ethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111096493
2-(3-cyclopentyloxypropyl)-1-(2-thiophen-2-ylethyl)guanidine
CID 111089993
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111838734
2-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111752633
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
1-butyl-2-[3-[cyclohexyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111057333
2-[4-(diethylamino)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111059984
2-[[(1R,2S)-2-hydroxycyclopentyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 122098466
1-[3-[cyclohexyl(methyl)amino]propyl]-2-propylguanidine
CID 55063814

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine (CID 111057350) is 2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine is CN(CCC/N=C(\N)NCCc1cccs1)C1CCCCC1.
What is the InChIKey of 2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is RYFNPKGQRRLHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S/c1-21(15-7-3-2-4-8-15)13-6-11-19-17(18)20-12-10-16-9-5-14-22-16/h5,9,14-15H,2-4,6-8,10-13H2,1H3,(H3,18,19,20).
What are the key properties of 2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine?
2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 322.52 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[cyclohexyl(methyl)amino]propyl]-1-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111057350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).