methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate

C17H25N3O2S — CID 111557232

IUPACmethyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CC1(Sc2ccccc2)CC1)NCCC(=O)OC
InChIInChI=1S/C17H25N3O2S/c1-3-18-16(19-12-9-15(21)22-2)20-13-17(10-11-17)23-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3,(H2,18,19,20)
InChIKeyBPHKRJAHBWGETG-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.43
Rot. Bonds8

About methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate

methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate (PubChem CID 111557232) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate
PubChem CID111557232
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Namemethyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate
SMILESCCN/C(=N\CC1(Sc2ccccc2)CC1)NCCC(=O)OC
InChIInChI=1S/C17H25N3O2S/c1-3-18-16(19-12-9-15(21)22-2)20-13-17(10-11-17)23-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3,(H2,18,19,20)
InChIKeyBPHKRJAHBWGETG-UHFFFAOYSA-N
XLogP2.43
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.43
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 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111557231
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557444
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557443
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557223
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557554
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557819
1-ethyl-2-[(1-phenylsulfanylcyclopropyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111557110
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557098
1-[3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111557433
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557330
propan-2-yl 3-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111557261
methyl 3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111174386

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate (CID 111557232) is methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate is CCN/C(=N\CC1(Sc2ccccc2)CC1)NCCC(=O)OC.
What is the InChIKey of methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate?
The InChIKey is BPHKRJAHBWGETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-3-18-16(19-12-9-15(21)22-2)20-13-17(10-11-17)23-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3,(H2,18,19,20).
What are the key properties of methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate?
methyl 3-[[N-ethyl-N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate has a molecular weight of 335.47 g/mol, XLogP of 2.43, 8 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'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate is sourced from PubChem (CID 111557232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).