methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate

C14H23N3O2S — CID 111956995

IUPACmethyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\Cc1ccc(CC)s1)NCCC(=O)OC
InChIInChI=1S/C14H23N3O2S/c1-4-11-6-7-12(20-11)10-17-14(15-5-2)16-9-8-13(18)19-3/h6-7H,4-5,8-10H2,1-3H3,(H2,15,16,17)
InChIKeyFJLXKVPIEKBEEL-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.93
Rot. Bonds7

About methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate

methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate (PubChem CID 111956995) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
PubChem CID111956995
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Namemethyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\Cc1ccc(CC)s1)NCCC(=O)OC
InChIInChI=1S/C14H23N3O2S/c1-4-11-6-7-12(20-11)10-17-14(15-5-2)16-9-8-13(18)19-3/h6-7H,4-5,8-10H2,1-3H3,(H2,15,16,17)
InChIKeyFJLXKVPIEKBEEL-UHFFFAOYSA-N
XLogP1.93
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.93
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

methyl 6-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111956610
N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111956547
N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111956768
1-[2-(diethylamino)ethyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine
CID 111957911
propan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111897504
1-(3-ethoxypropyl)-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111224638
methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111893901
methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111525321
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111957474
2-cyclopentyl-N-[2-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111957871
methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111174386
methyl 3-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111954330

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate (CID 111956995) is methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate is CCN/C(=N\Cc1ccc(CC)s1)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate?
The InChIKey is FJLXKVPIEKBEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-4-11-6-7-12(20-11)10-17-14(15-5-2)16-9-8-13(18)19-3/h6-7H,4-5,8-10H2,1-3H3,(H2,15,16,17).
What are the key properties of methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate?
methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate has a molecular weight of 297.42 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111956995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).