methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate

C16H27N3O3S — CID 111655150

IUPACmethyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCCCC(=O)OC
InChIInChI=1S/C16H27N3O3S/c1-4-17-15(18-9-6-5-7-14(20)22-3)19-12-16(2,21)13-8-10-23-11-13/h8,10-11,21H,4-7,9,12H2,1-3H3,(H2,17,18,19)
InChIKeyOPTNDLIHJCQEPT-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.85
Rot. Bonds9

About methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate

methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate (PubChem CID 111655150) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate
PubChem CID111655150
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Namemethyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCCCC(=O)OC
InChIInChI=1S/C16H27N3O3S/c1-4-17-15(18-9-6-5-7-14(20)22-3)19-12-16(2,21)13-8-10-23-11-13/h8,10-11,21H,4-7,9,12H2,1-3H3,(H2,17,18,19)
InChIKeyOPTNDLIHJCQEPT-UHFFFAOYSA-N
XLogP1.85
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

methyl 5-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 109418413
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111654427
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(5-methoxypentyl)guanidine;hydroiodide
CID 111654085
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-phenoxybutyl)guanidine
CID 111654648
1-[4-(diethylamino)butyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655331
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654972
1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655140
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate
CID 111671924
N-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111654458
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111654238
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111671923
methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 111938946

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate (CID 111655150) is methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate is CCN/C(=N\CC(C)(O)c1ccsc1)NCCCCC(=O)OC.
What is the InChIKey of methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate?
The InChIKey is OPTNDLIHJCQEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-4-17-15(18-9-6-5-7-14(20)22-3)19-12-16(2,21)13-8-10-23-11-13/h8,10-11,21H,4-7,9,12H2,1-3H3,(H2,17,18,19).
What are the key properties of methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate?
methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate has a molecular weight of 341.48 g/mol, XLogP of 1.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate is sourced from PubChem (CID 111655150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).