tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate

C15H25N3O3 — CID 111838879

IUPACtert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC(C)(C)C)NCCc1ccco1
InChIInChI=1S/C15H25N3O3/c1-15(2,3)21-13(19)8-10-18-14(16-4)17-9-7-12-6-5-11-20-12/h5-6,11H,7-10H2,1-4H3,(H2,16,17,18)
InChIKeySRHTUYMQVXRFFA-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.72
Rot. Bonds6

About tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate

tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate (PubChem CID 111838879) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
PubChem CID111838879
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Nametert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC(C)(C)C)NCCc1ccco1
InChIInChI=1S/C15H25N3O3/c1-15(2,3)21-13(19)8-10-18-14(16-4)17-9-7-12-6-5-11-20-12/h5-6,11H,7-10H2,1-4H3,(H2,16,17,18)
InChIKeySRHTUYMQVXRFFA-UHFFFAOYSA-N
XLogP1.72
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(furan-2-yl)propanoate
CID 63897010
tert-butyl 6-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111465865
tert-butyl 3-[[ethylamino-[2-(furan-2-yl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111838866
tert-butyl N-ethyl-N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111355937
methyl 6-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111355009
tert-butyl 2-[[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111354628
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111649605
1-[2-(furan-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111354350
1-(2-chloroprop-2-enyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 119141173
1-[(2-ethylphenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111635870
1-(3-anilinopropyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353768
1-[2-(furan-2-yl)ethyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246575

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate (CID 111838879) is tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC(C)(C)C)NCCc1ccco1.
What is the InChIKey of tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
The InChIKey is SRHTUYMQVXRFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-15(2,3)21-13(19)8-10-18-14(16-4)17-9-7-12-6-5-11-20-12/h5-6,11H,7-10H2,1-4H3,(H2,16,17,18).
What are the key properties of tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate?
tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate has a molecular weight of 295.38 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanoate is sourced from PubChem (CID 111838879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).