ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate

C17H29N3O2S — CID 111899297

IUPACethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCc1ccc(C)s1
InChIInChI=1S/C17H29N3O2S/c1-4-22-16(21)9-7-5-6-8-12-19-17(18-3)20-13-15-11-10-14(2)23-15/h10-11H,4-9,12-13H2,1-3H3,(H2,18,19,20)
InChIKeyQUYJCXFFFAYDIY-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.24
Rot. Bonds10

About ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate

ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate (PubChem CID 111899297) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate
PubChem CID111899297
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Nameethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCc1ccc(C)s1
InChIInChI=1S/C17H29N3O2S/c1-4-22-16(21)9-7-5-6-8-12-19-17(18-3)20-13-15-11-10-14(2)23-15/h10-11H,4-9,12-13H2,1-3H3,(H2,18,19,20)
InChIKeyQUYJCXFFFAYDIY-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
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 ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate with MolForge

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Related Compounds

methyl 6-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111897300
methyl 6-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111957467
ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
CID 110954738
2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897305
ethyl 7-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111175461
ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 111901233
ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 111151917
ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111264730
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898769
1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899283
2-methyl-1-[4-[methyl(propan-2-yl)amino]butyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898480
2,2-dimethyl-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111899090

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate?
The IUPAC name of ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate (CID 111899297) is ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate?
The canonical SMILES for ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate is CCOC(=O)CCCCCCN/C(=N\C)NCc1ccc(C)s1.
What is the InChIKey of ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate?
The InChIKey is QUYJCXFFFAYDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-4-22-16(21)9-7-5-6-8-12-19-17(18-3)20-13-15-11-10-14(2)23-15/h10-11H,4-9,12-13H2,1-3H3,(H2,18,19,20).
What are the key properties of ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate?
ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate has a molecular weight of 339.51 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111899297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).