ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate

C20H33N3O3 — CID 111183702

IUPACethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCCCCCC(=O)OCC
InChIInChI=1S/C20H33N3O3/c1-4-21-20(23-16-17-11-13-18(25-3)14-12-17)22-15-9-7-6-8-10-19(24)26-5-2/h11-14H,4-10,15-16H2,1-3H3,(H2,21,22,23)
InChIKeyIYGZSDGZEDIMLA-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.26
Rot. Bonds12

About ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate

ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate (PubChem CID 111183702) has the molecular formula C20H33N3O3 and a molecular weight of 363.50 g/mol. Its IUPAC name is ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
PubChem CID111183702
Molecular FormulaC20H33N3O3
Molecular Weight363.50 g/mol
Exact Mass363.25
IUPAC Nameethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
SMILESCCN/C(=N\Cc1ccc(OC)cc1)NCCCCCCC(=O)OCC
InChIInChI=1S/C20H33N3O3/c1-4-21-20(23-16-17-11-13-18(25-3)14-12-17)22-15-9-7-6-8-10-19(24)26-5-2/h11-14H,4-10,15-16H2,1-3H3,(H2,21,22,23)
InChIKeyIYGZSDGZEDIMLA-UHFFFAOYSA-N
XLogP3.26
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.26
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'}

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Related Compounds

ethyl 4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111183903
ethyl 7-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111171134
methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 110926872
ethyl 4-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111202317
ethyl 7-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111215738
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111183150
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110975009
ethyl 4-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]butanoate
CID 111847049
methyl 7-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111201051
methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111878311
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627497

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate?
The IUPAC name of ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate (CID 111183702) is ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate?
The canonical SMILES for ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate is CCN/C(=N\Cc1ccc(OC)cc1)NCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate?
The InChIKey is IYGZSDGZEDIMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3/c1-4-21-20(23-16-17-11-13-18(25-3)14-12-17)22-15-9-7-6-8-10-19(24)26-5-2/h11-14H,4-10,15-16H2,1-3H3,(H2,21,22,23).
What are the key properties of ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate?
ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate has a molecular weight of 363.50 g/mol, XLogP of 3.26, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111183702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).