propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate

C16H27N3O2S — CID 111704086

IUPACpropan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCC(=O)OC(C)C
InChIInChI=1S/C16H27N3O2S/c1-5-17-16(18-8-6-15(20)21-12(2)3)19-10-13(4)14-7-9-22-11-14/h7,9,11-13H,5-6,8,10H2,1-4H3,(H2,17,18,19)
InChIKeyNXISZTLIJVYCCD-UHFFFAOYSA-N
MW325.48 g/mol
LogP2.75
Rot. Bonds8

About propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate

propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate (PubChem CID 111704086) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
PubChem CID111704086
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Namepropan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCC(=O)OC(C)C
InChIInChI=1S/C16H27N3O2S/c1-5-17-16(18-8-6-15(20)21-12(2)3)19-10-13(4)14-7-9-22-11-14/h7,9,11-13H,5-6,8,10H2,1-4H3,(H2,17,18,19)
InChIKeyNXISZTLIJVYCCD-UHFFFAOYSA-N
XLogP2.75
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.75
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'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]hexanoate
CID 111704364
methyl 7-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111703799
1-ethyl-3-(5-methoxypentyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703279
1-[2-(diethylamino)ethyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703565
1-ethyl-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702902
propan-2-yl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111178889
2-chloro-N-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111704062
N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111704133
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111704643
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704375
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703207
1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111702929

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate (CID 111704086) is propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate is CCN/C(=N\CC(C)c1ccsc1)NCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate?
The InChIKey is NXISZTLIJVYCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-5-17-16(18-8-6-15(20)21-12(2)3)19-10-13(4)14-7-9-22-11-14/h7,9,11-13H,5-6,8,10H2,1-4H3,(H2,17,18,19).
What are the key properties of propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate?
propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate has a molecular weight of 325.48 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111704086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).