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

C18H32IN3O4 — CID 111671923

IUPACmethyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCCCCCC(=O)OC.I
InChIInChI=1S/C18H31N3O4.HI/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);1H
InChIKeyMIXRKSLQDSPOKD-UHFFFAOYSA-N
MW481.38 g/mol
LogP2.78
Rot. Bonds11

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

methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111671923) has the molecular formula C18H32IN3O4 and a molecular weight of 481.38 g/mol. Its IUPAC name is methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111671923
Molecular FormulaC18H32IN3O4
Molecular Weight481.38 g/mol
Exact Mass481.14
IUPAC Namemethyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCCCCCCC(=O)OC.I
InChIInChI=1S/C18H31N3O4.HI/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);1H
InChIKeyMIXRKSLQDSPOKD-UHFFFAOYSA-N
XLogP2.78
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 52.78
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate
CID 111671924
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
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-(2-methoxyethoxy)propyl]guanidine
CID 111519257
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
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111672329
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672753

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide (CID 111671923) is methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide is CCN/C(=N\CC(C)(O)c1ccco1)NCCCCCCC(=O)OC.I.
What is the InChIKey of methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is MIXRKSLQDSPOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4.HI/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);1H.
What are the key properties of methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide?
methyl 7-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 2.78, 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;hydroiodide is sourced from PubChem (CID 111671923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).