ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

C17H28IN3O3 — CID 109408782

IUPACethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)NCC(CO)c1ccccc1.I
InChIInChI=1S/C17H27N3O3.HI/c1-3-23-16(22)10-7-11-19-17(18-2)20-12-15(13-21)14-8-5-4-6-9-14;/h4-6,8-9,15,21H,3,7,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyVVJXPJWMCFMHBY-UHFFFAOYSA-N
MW449.33 g/mol
LogP1.89
Rot. Bonds9

About ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide

ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (PubChem CID 109408782) has the molecular formula C17H28IN3O3 and a molecular weight of 449.33 g/mol. Its IUPAC name is ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
PubChem CID109408782
Molecular FormulaC17H28IN3O3
Molecular Weight449.33 g/mol
Exact Mass449.12
IUPAC Nameethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
SMILESCCOC(=O)CCCN/C(=N\C)NCC(CO)c1ccccc1.I
InChIInChI=1S/C17H27N3O3.HI/c1-3-23-16(22)10-7-11-19-17(18-2)20-12-15(13-21)14-8-5-4-6-9-14;/h4-6,8-9,15,21H,3,7,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyVVJXPJWMCFMHBY-UHFFFAOYSA-N
XLogP1.89
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 51.89
H-Bond Donors ≤ 53
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate
CID 111342173
1-(4-ethoxybutyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409736
N-[3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109409693
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109407642
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
N-cyclopropyl-4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 109409976
ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate
CID 111135947
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 109408150
1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 109410122
1-(2-ethylsulfonylethyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109407705
1-(3-hydroxy-2-phenylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 109410123
1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409597

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The IUPAC name of ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide (CID 109408782) is ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is CCOC(=O)CCCN/C(=N\C)NCC(CO)c1ccccc1.I.
What is the InChIKey of ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
The InChIKey is VVJXPJWMCFMHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.HI/c1-3-23-16(22)10-7-11-19-17(18-2)20-12-15(13-21)14-8-5-4-6-9-14;/h4-6,8-9,15,21H,3,7,10-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide?
ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide has a molecular weight of 449.33 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide is sourced from PubChem (CID 109408782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).