methyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide

C17H26IN3O3 — CID 111950174

IUPACmethyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCC1Cc2ccccc2O1.I
InChIInChI=1S/C17H25N3O3.HI/c1-18-17(19-10-6-5-9-16(21)22-2)20-12-14-11-13-7-3-4-8-15(13)23-14;/h3-4,7-8,14H,5-6,9-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyOCGCYMDIWJMBHX-UHFFFAOYSA-N
MW447.32 g/mol
LogP2.12
Rot. Bonds7

About methyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide

methyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide (PubChem CID 111950174) has the molecular formula C17H26IN3O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is methyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
PubChem CID111950174
Molecular FormulaC17H26IN3O3
Molecular Weight447.32 g/mol
Exact Mass447.10
IUPAC Namemethyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCC1Cc2ccccc2O1.I
InChIInChI=1S/C17H25N3O3.HI/c1-18-17(19-10-6-5-9-16(21)22-2)20-12-14-11-13-7-3-4-8-15(13)23-14;/h3-4,7-8,14H,5-6,9-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyOCGCYMDIWJMBHX-UHFFFAOYSA-N
XLogP2.12
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
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

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111405444
N-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111949082
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110940538
N-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111949083
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111950398
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111928524
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111949428
3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111950369
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111653117
1-[3-(benzenesulfonyl)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
CID 111949287
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111948873
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111949943

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide (CID 111950174) is methyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide is C/N=C(\NCCCCC(=O)OC)NCC1Cc2ccccc2O1.I.
What is the InChIKey of methyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The InChIKey is OCGCYMDIWJMBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3.HI/c1-18-17(19-10-6-5-9-16(21)22-2)20-12-14-11-13-7-3-4-8-15(13)23-14;/h3-4,7-8,14H,5-6,9-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of methyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
methyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 447.32 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111950174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).