ethyl 7-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]heptanoate

C21H36N4O3S — CID 111283619

IUPACethyl 7-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C21H36N4O3S/c1-3-28-20(26)10-6-4-5-7-11-23-21(22-2)24-17-18(19-9-8-16-29-19)25-12-14-27-15-13-25/h8-9,16,18H,3-7,10-15,17H2,1-2H3,(H2,22,23,24)
InChIKeyXEKMACVZEDRWIJ-UHFFFAOYSA-N
MW424.61 g/mol
LogP2.80
Rot. Bonds12

About ethyl 7-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]heptanoate

ethyl 7-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]heptanoate (PubChem CID 111283619) has the molecular formula C21H36N4O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is ethyl 7-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]heptanoate
PubChem CID111283619
Molecular FormulaC21H36N4O3S
Molecular Weight424.61 g/mol
Exact Mass424.25
IUPAC Nameethyl 7-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCC(c1cccs1)N1CCOCC1
InChIInChI=1S/C21H36N4O3S/c1-3-28-20(26)10-6-4-5-7-11-23-21(22-2)24-17-18(19-9-8-16-29-19)25-12-14-27-15-13-25/h8-9,16,18H,3-7,10-15,17H2,1-2H3,(H2,22,23,24)
InChIKeyXEKMACVZEDRWIJ-UHFFFAOYSA-N
XLogP2.80
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

ethyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111311742
ethyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111311741
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111283703
3-methyl-N-[3-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]furan-2-carboxamide;hydroiodide
CID 111774619
1-(2-butoxyethyl)-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284104
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283725
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283793
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283598
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284790
ethyl 4-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328704
cyclopentyl 4-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butanoate
CID 111827033
methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111311923

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]heptanoate?
The IUPAC name of ethyl 7-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]heptanoate (CID 111283619) is ethyl 7-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]heptanoate?
The canonical SMILES for ethyl 7-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]heptanoate is CCOC(=O)CCCCCCN/C(=N\C)NCC(c1cccs1)N1CCOCC1.
What is the InChIKey of ethyl 7-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]heptanoate?
The InChIKey is XEKMACVZEDRWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3S/c1-3-28-20(26)10-6-4-5-7-11-23-21(22-2)24-17-18(19-9-8-16-29-19)25-12-14-27-15-13-25/h8-9,16,18H,3-7,10-15,17H2,1-2H3,(H2,22,23,24).
What are the key properties of ethyl 7-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]heptanoate?
ethyl 7-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]heptanoate has a molecular weight of 424.61 g/mol, XLogP of 2.80, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111283619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).