1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine

C16H29ClN4OS — CID 111651024

IUPAC1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCN(C)CCCOC)NCCc1ccc(Cl)s1
InChIInChI=1S/C16H29ClN4OS/c1-4-18-16(19-9-8-14-6-7-15(17)23-14)20-10-12-21(2)11-5-13-22-3/h6-7H,4-5,8-13H2,1-3H3,(H2,18,19,20)
InChIKeyLRZLEEYXMOBRBV-UHFFFAOYSA-N
MW360.96 g/mol
LogP2.47
Rot. Bonds11

About 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine

1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine (PubChem CID 111651024) has the molecular formula C16H29ClN4OS and a molecular weight of 360.96 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
PubChem CID111651024
Molecular FormulaC16H29ClN4OS
Molecular Weight360.96 g/mol
Exact Mass360.18
IUPAC Name1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CCN(C)CCCOC)NCCc1ccc(Cl)s1
InChIInChI=1S/C16H29ClN4OS/c1-4-18-16(19-9-8-14-6-7-15(17)23-14)20-10-12-21(2)11-5-13-22-3/h6-7H,4-5,8-13H2,1-3H3,(H2,18,19,20)
InChIKeyLRZLEEYXMOBRBV-UHFFFAOYSA-N
XLogP2.47
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.96
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110974425
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652526
1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
CID 111652463
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652910
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111651124
2-butyl-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111150383
2-chloro-N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111652902
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652560
1-[2-(5-bromothiophen-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110973863
1-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111652399
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651561
N-[2-[[N-ethyl-N'-[2-[3-methoxypropyl(methyl)amino]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111650539

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine (CID 111651024) is 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine is CCN/C(=N\CCN(C)CCCOC)NCCc1ccc(Cl)s1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
The InChIKey is LRZLEEYXMOBRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClN4OS/c1-4-18-16(19-9-8-14-6-7-15(17)23-14)20-10-12-21(2)11-5-13-22-3/h6-7H,4-5,8-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine?
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine has a molecular weight of 360.96 g/mol, XLogP of 2.47, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine is sourced from PubChem (CID 111651024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).