tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate

C13H27N3O3 — CID 111804904

IUPACtert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate
SMILESCCOCCC/N=C(\N)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O3/c1-5-18-10-6-8-15-12(14)16-9-7-11(17)19-13(2,3)4/h5-10H2,1-4H3,(H3,14,15,16)
InChIKeyGGFMXDYMFMQFED-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.05
Rot. Bonds8

About tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate

tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate (PubChem CID 111804904) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate
PubChem CID111804904
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Nametert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate
SMILESCCOCCC/N=C(\N)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O3/c1-5-18-10-6-8-15-12(14)16-9-7-11(17)19-13(2,3)4/h5-10H2,1-4H3,(H3,14,15,16)
InChIKeyGGFMXDYMFMQFED-UHFFFAOYSA-N
XLogP1.05
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.05
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

tert-butyl 7-[[amino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 111811339
1-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine
CID 111084645
tert-butyl N-[3-[[amino(butylamino)methylidene]amino]propyl]carbamate
CID 111044672
tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate
CID 111801490
1-(4-ethoxybutyl)-2-hexylguanidine
CID 111059587
methyl 3-[(N'-octylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063886
tert-butyl N-[3-[[amino-(hexylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044691
2-(3-butoxypropyl)-1-butylguanidine
CID 111025789
1,2-bis(3-butoxypropyl)guanidine
CID 23104027
1-(2-ethoxyethyl)-2-hexylguanidine;hydroiodide
CID 111045515
diethyl 2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]iminopropanedioate
CID 10519400
tert-butyl 3-(carbamothioylamino)propanoate
CID 87529411

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate (CID 111804904) is tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate is CCOCCC/N=C(\N)NCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate?
The InChIKey is GGFMXDYMFMQFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-5-18-10-6-8-15-12(14)16-9-7-11(17)19-13(2,3)4/h5-10H2,1-4H3,(H3,14,15,16).
What are the key properties of tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate?
tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate has a molecular weight of 273.38 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-(3-ethoxypropyl)carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111804904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).