methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate

C19H31N3O4 — CID 111679894

IUPACmethyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCCCC(=O)OC
InChIInChI=1S/C19H31N3O4/c1-5-20-19(21-12-7-6-11-18(23)25-4)22-14-15(2)26-17-10-8-9-16(13-17)24-3/h8-10,13,15H,5-7,11-12,14H2,1-4H3,(H2,20,21,22)
InChIKeyJGHAQRIJVAIFIZ-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.36
Rot. Bonds11

About methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate

methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate (PubChem CID 111679894) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate
PubChem CID111679894
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC Namemethyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate
SMILESCCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCCCC(=O)OC
InChIInChI=1S/C19H31N3O4/c1-5-20-19(21-12-7-6-11-18(23)25-4)22-14-15(2)26-17-10-8-9-16(13-17)24-3/h8-10,13,15H,5-7,11-12,14H2,1-4H3,(H2,20,21,22)
InChIKeyJGHAQRIJVAIFIZ-UHFFFAOYSA-N
XLogP2.36
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.36
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'}

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Related Compounds

methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111681855
1-(4-ethoxybutyl)-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679743
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679403
1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679407
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680005
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111679264
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679993
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679715
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 109476140
1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-prop-2-ynylguanidine
CID 111679730
1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111494306
methyl 5-[[N-ethyl-N'-[2-(3-methylphenyl)propyl]carbamimidoyl]amino]pentanoate
CID 111659967

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate (CID 111679894) is methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate is CCN/C(=N\CC(C)Oc1cccc(OC)c1)NCCCCC(=O)OC.
What is the InChIKey of methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate?
The InChIKey is JGHAQRIJVAIFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-5-20-19(21-12-7-6-11-18(23)25-4)22-14-15(2)26-17-10-8-9-16(13-17)24-3/h8-10,13,15H,5-7,11-12,14H2,1-4H3,(H2,20,21,22).
What are the key properties of methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate?
methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate has a molecular weight of 365.47 g/mol, XLogP of 2.36, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-ethyl-N'-[2-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]pentanoate is sourced from PubChem (CID 111679894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).