methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate

C20H33N3O4 — CID 111878311

IUPACmethyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCCCCCCC(=O)OC
InChIInChI=1S/C20H33N3O4/c1-5-21-20(22-13-9-7-6-8-10-19(24)27-4)23-15-16-11-12-17(25-2)14-18(16)26-3/h11-12,14H,5-10,13,15H2,1-4H3,(H2,21,22,23)
InChIKeyMWBKJGUMXRNDIQ-UHFFFAOYSA-N
MW379.50 g/mol
LogP2.88
Rot. Bonds12

About methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate

methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate (PubChem CID 111878311) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate
PubChem CID111878311
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Namemethyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCCCCCCC(=O)OC
InChIInChI=1S/C20H33N3O4/c1-5-21-20(22-13-9-7-6-8-10-19(24)27-4)23-15-16-11-12-17(25-2)14-18(16)26-3/h11-12,14H,5-10,13,15H2,1-4H3,(H2,21,22,23)
InChIKeyMWBKJGUMXRNDIQ-UHFFFAOYSA-N
XLogP2.88
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 52.88
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'}

Analyze methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate with MolForge

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Related Compounds

methyl 6-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111218132
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111879914
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246633
methyl 6-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111937582
methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111201051
methyl 5-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]pentanoate
CID 111938027
1-(2-butoxyethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878602
ethyl 7-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111215738
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]guanidine
CID 111879925
1-(2-tert-butylsulfonylethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111573368
N-[4-[2-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111879713
ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 111183702

Frequently Asked Questions

What is the IUPAC name of methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate (CID 111878311) is methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate is CCN/C(=N\Cc1ccc(OC)cc1OC)NCCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate?
The InChIKey is MWBKJGUMXRNDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-5-21-20(22-13-9-7-6-8-10-19(24)27-4)23-15-16-11-12-17(25-2)14-18(16)26-3/h11-12,14H,5-10,13,15H2,1-4H3,(H2,21,22,23).
What are the key properties of methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate?
methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate has a molecular weight of 379.50 g/mol, XLogP of 2.88, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111878311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).