1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine

C17H30N4S — CID 111893711

IUPAC1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCCN1CCCC(C)C1
InChIInChI=1S/C17H30N4S/c1-4-18-17(20-12-16-15(3)7-11-22-16)19-8-10-21-9-5-6-14(2)13-21/h7,11,14H,4-6,8-10,12-13H2,1-3H3,(H2,18,19,20)
InChIKeyAJHRSHZSSGINLY-UHFFFAOYSA-N
MW322.52 g/mol
LogP2.84
Rot. Bonds6

About 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine

1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111893711) has the molecular formula C17H30N4S and a molecular weight of 322.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111893711
Molecular FormulaC17H30N4S
Molecular Weight322.52 g/mol
Exact Mass322.22
IUPAC Name1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCCN1CCCC(C)C1
InChIInChI=1S/C17H30N4S/c1-4-18-17(20-12-16-15(3)7-11-22-16)19-8-10-21-9-5-6-14(2)13-21/h7,11,14H,4-6,8-10,12-13H2,1-3H3,(H2,18,19,20)
InChIKeyAJHRSHZSSGINLY-UHFFFAOYSA-N
XLogP2.84
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 52.84
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-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893725
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 109419970
2-(cyclopropylmethyl)-1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111869894
4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874867
4-[[[ethylamino-[2-(3-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874866
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898672
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111893704
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111893443
1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284325
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111892765
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126719
2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111893672

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111893711) is 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1sccc1C)NCCN1CCCC(C)C1.
What is the InChIKey of 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is AJHRSHZSSGINLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S/c1-4-18-17(20-12-16-15(3)7-11-22-16)19-8-10-21-9-5-6-14(2)13-21/h7,11,14H,4-6,8-10,12-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine?
1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 322.52 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111893711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).