methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate

C17H29N3O2S — CID 111704364

IUPACmethyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCCCC(=O)OC
InChIInChI=1S/C17H29N3O2S/c1-4-18-17(19-10-7-5-6-8-16(21)22-3)20-12-14(2)15-9-11-23-13-15/h9,11,13-14H,4-8,10,12H2,1-3H3,(H2,18,19,20)
InChIKeyXIXHVTSDHBJRAB-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.14
Rot. Bonds10

About methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate

methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate (PubChem CID 111704364) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate
PubChem CID111704364
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Namemethyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCCCC(=O)OC
InChIInChI=1S/C17H29N3O2S/c1-4-18-17(19-10-7-5-6-8-16(21)22-3)20-12-14(2)15-9-11-23-13-15/h9,11,13-14H,4-8,10,12H2,1-3H3,(H2,18,19,20)
InChIKeyXIXHVTSDHBJRAB-UHFFFAOYSA-N
XLogP3.14
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.14
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'}

Analyze methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate with MolForge

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Related Compounds

methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703799
1-ethyl-3-(5-methoxypentyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703279
propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
CID 111704086
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111704643
methyl 5-[[N-ethyl-N'-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]pentanoate
CID 111659967
methyl 7-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703909
methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 111938946
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704375
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703207
1-[2-(diethylamino)ethyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703565
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703538
methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate
CID 111655150

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate (CID 111704364) is methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate is CCN/C(=N\CC(C)c1ccsc1)NCCCCCC(=O)OC.
What is the InChIKey of methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate?
The InChIKey is XIXHVTSDHBJRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-4-18-17(19-10-7-5-6-8-16(21)22-3)20-12-14(2)15-9-11-23-13-15/h9,11,13-14H,4-8,10,12H2,1-3H3,(H2,18,19,20).
What are the key properties of methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate?
methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate has a molecular weight of 339.51 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate is sourced from PubChem (CID 111704364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).