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

C13H21N3O2S — CID 111893901

IUPACmethyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\Cc1sccc1C)NCCC(=O)OC
InChIInChI=1S/C13H21N3O2S/c1-4-14-13(15-7-5-12(17)18-3)16-9-11-10(2)6-8-19-11/h6,8H,4-5,7,9H2,1-3H3,(H2,14,15,16)
InChIKeyIXQGATNLKJSGLC-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.67
Rot. Bonds6

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

methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate (PubChem CID 111893901) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
PubChem CID111893901
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Namemethyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\Cc1sccc1C)NCCC(=O)OC
InChIInChI=1S/C13H21N3O2S/c1-4-14-13(15-7-5-12(17)18-3)16-9-11-10(2)6-8-19-11/h6,8H,4-5,7,9H2,1-3H3,(H2,14,15,16)
InChIKeyIXQGATNLKJSGLC-UHFFFAOYSA-N
XLogP1.67
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.67
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

N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111892765
N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111893717
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111892764
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111893633
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine
CID 111587983
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111892790
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893685
methyl 3-[[N-ethyl-N'-[(5-ethylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111956995
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111892535
3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111893197
methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111525321
2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111893672

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate (CID 111893901) is methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate is CCN/C(=N\Cc1sccc1C)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate?
The InChIKey is IXQGATNLKJSGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-14-13(15-7-5-12(17)18-3)16-9-11-10(2)6-8-19-11/h6,8H,4-5,7,9H2,1-3H3,(H2,14,15,16).
What are the key properties of methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate?
methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate has a molecular weight of 283.40 g/mol, XLogP of 1.67, 6 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'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111893901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).