methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate

C18H31N3O4 — CID 111671924

IUPACmethyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCCCCCC(=O)OC
InChIInChI=1S/C18H31N3O4/c1-4-19-17(20-12-8-6-5-7-11-16(22)24-3)21-14-18(2,23)15-10-9-13-25-15/h9-10,13,23H,4-8,11-12,14H2,1-3H3,(H2,19,20,21)
InChIKeyOBNBWYDIBJZPLK-UHFFFAOYSA-N
MW353.46 g/mol
LogP2.17
Rot. Bonds11

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

methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate (PubChem CID 111671924) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate
PubChem CID111671924
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Namemethyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCCCCCC(=O)OC
InChIInChI=1S/C18H31N3O4/c1-4-19-17(20-12-8-6-5-7-11-16(22)24-3)21-14-18(2,23)15-10-9-13-25-15/h9-10,13,23H,4-8,11-12,14H2,1-3H3,(H2,19,20,21)
InChIKeyOBNBWYDIBJZPLK-UHFFFAOYSA-N
XLogP2.17
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.17
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 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111671923
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine
CID 111511216
methyl 5-[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]pentanoate;hydroiodide
CID 109418413
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111519257
tert-butyl N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111672701
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111671498
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-propylguanidine
CID 111512874
N-[3-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]propyl]benzamide
CID 111672794
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(4-methoxyphenoxy)propyl]guanidine
CID 111672052
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111672364
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111671632
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 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate (CID 111671924) is methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate is CCN/C(=N\CC(C)(O)c1ccco1)NCCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate?
The InChIKey is OBNBWYDIBJZPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-4-19-17(20-12-8-6-5-7-11-16(22)24-3)21-14-18(2,23)15-10-9-13-25-15/h9-10,13,23H,4-8,11-12,14H2,1-3H3,(H2,19,20,21).
What are the key properties of methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate?
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate has a molecular weight of 353.46 g/mol, XLogP of 2.17, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111671924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).