methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide

C20H34IN3O4 — CID 111201051

IUPACmethyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCCCCCC(=O)OC.I
InChIInChI=1S/C20H33N3O4.HI/c1-5-21-20(22-13-9-7-6-8-10-19(24)27-4)23-15-16-11-12-17(25-2)18(14-16)26-3;/h11-12,14H,5-10,13,15H2,1-4H3,(H2,21,22,23);1H
InChIKeyWJGXAXGUWYYVEB-UHFFFAOYSA-N
MW507.41 g/mol
LogP3.50
Rot. Bonds12

About methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide

methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111201051) has the molecular formula C20H34IN3O4 and a molecular weight of 507.41 g/mol. Its IUPAC name is methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111201051
Molecular FormulaC20H34IN3O4
Molecular Weight507.41 g/mol
Exact Mass507.16
IUPAC Namemethyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCCCCCC(=O)OC.I
InChIInChI=1S/C20H33N3O4.HI/c1-5-21-20(22-13-9-7-6-8-10-19(24)27-4)23-15-16-11-12-17(25-2)18(14-16)26-3;/h11-12,14H,5-10,13,15H2,1-4H3,(H2,21,22,23);1H
InChIKeyWJGXAXGUWYYVEB-UHFFFAOYSA-N
XLogP3.50
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
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

ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111202317
methyl 6-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111029161
2-[(3,4-dimethoxyphenyl)methyl]-1-[7-(dimethylamino)heptyl]-3-ethylguanidine
CID 111202848
methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111218132
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111201209
methyl 5-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111900506
methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111878311
methyl 5-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]pentanoate
CID 111854026
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 111938946
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111200520
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111201244

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide (CID 111201051) is methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCCCCCC(=O)OC.I.
What is the InChIKey of methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is WJGXAXGUWYYVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4.HI/c1-5-21-20(22-13-9-7-6-8-10-19(24)27-4)23-15-16-11-12-17(25-2)18(14-16)26-3;/h11-12,14H,5-10,13,15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide?
methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 507.41 g/mol, XLogP of 3.50, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111201051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).