methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate

C16H33N3O3 — CID 111238713

IUPACmethyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate
SMILESCCCCOCCC/N=C(\NCC)NCCCCC(=O)OC
InChIInChI=1S/C16H33N3O3/c1-4-6-13-22-14-9-12-19-16(17-5-2)18-11-8-7-10-15(20)21-3/h4-14H2,1-3H3,(H2,17,18,19)
InChIKeyZGSHIYHNZOOXTI-UHFFFAOYSA-N
MW315.46 g/mol
LogP2.09
Rot. Bonds13

About methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate

methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate (PubChem CID 111238713) has the molecular formula C16H33N3O3 and a molecular weight of 315.46 g/mol. Its IUPAC name is methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate
PubChem CID111238713
Molecular FormulaC16H33N3O3
Molecular Weight315.46 g/mol
Exact Mass315.25
IUPAC Namemethyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate
SMILESCCCCOCCC/N=C(\NCC)NCCCCC(=O)OC
InChIInChI=1S/C16H33N3O3/c1-4-6-13-22-14-9-12-19-16(17-5-2)18-11-8-7-10-15(20)21-3/h4-14H2,1-3H3,(H2,17,18,19)
InChIKeyZGSHIYHNZOOXTI-UHFFFAOYSA-N
XLogP2.09
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.09
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'}

Analyze methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate with MolForge

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Related Compounds

methyl 6-[[butylamino(ethylamino)methylidene]amino]hexanoate;hydroiodide
CID 111150591
methyl 5-[[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111391910
methyl 5-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111895746
methyl 3-[(N-ethyl-N'-pentylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111128892
1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239802
1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111226433
2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111239425
2-(3-ethoxypropyl)-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161864
methyl 7-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111691760
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
CID 111129521
1,3-diethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 110926989

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate (CID 111238713) is methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate is CCCCOCCC/N=C(\NCC)NCCCCC(=O)OC.
What is the InChIKey of methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate?
The InChIKey is ZGSHIYHNZOOXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O3/c1-4-6-13-22-14-9-12-19-16(17-5-2)18-11-8-7-10-15(20)21-3/h4-14H2,1-3H3,(H2,17,18,19).
What are the key properties of methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate?
methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate has a molecular weight of 315.46 g/mol, XLogP of 2.09, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate is sourced from PubChem (CID 111238713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).