1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine

C21H30N4S — CID 111939965

IUPAC1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccccc1CN1CCCCC1
InChIInChI=1S/C21H30N4S/c1-2-22-21(23-14-18-10-13-26-17-18)24-15-19-8-4-5-9-20(19)16-25-11-6-3-7-12-25/h4-5,8-10,13,17H,2-3,6-7,11-12,14-16H2,1H3,(H2,22,23,24)
InChIKeyDVSPVNVLMFRMBQ-UHFFFAOYSA-N
MW370.57 g/mol
LogP3.99
Rot. Bonds7

About 1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine

1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111939965) has the molecular formula C21H30N4S and a molecular weight of 370.57 g/mol. Its IUPAC name is 1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111939965
Molecular FormulaC21H30N4S
Molecular Weight370.57 g/mol
Exact Mass370.22
IUPAC Name1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccccc1CN1CCCCC1
InChIInChI=1S/C21H30N4S/c1-2-22-21(23-14-18-10-13-26-17-18)24-15-19-8-4-5-9-20(19)16-25-11-6-3-7-12-25/h4-5,8-10,13,17H,2-3,6-7,11-12,14-16H2,1H3,(H2,22,23,24)
InChIKeyDVSPVNVLMFRMBQ-UHFFFAOYSA-N
XLogP3.99
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941006
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940696
2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940907
1-ethyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940626
1-ethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940464
1-ethyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941105
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374428
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940166
1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939258
1-ethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111939543
1-ethyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940333
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374725

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine (CID 111939965) is 1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NCc1ccccc1CN1CCCCC1.
What is the InChIKey of 1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is DVSPVNVLMFRMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4S/c1-2-22-21(23-14-18-10-13-26-17-18)24-15-19-8-4-5-9-20(19)16-25-11-6-3-7-12-25/h4-5,8-10,13,17H,2-3,6-7,11-12,14-16H2,1H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine?
1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 370.57 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111939965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).