ethyl 3-(4-carbamimidoylphenyl)propanoate

C12H16N2O2 — CID 23371374

IUPACethyl 3-(4-carbamimidoylphenyl)propanoate
SMILES[H]/N=C(\N)c1ccc(CCC(=O)OCC)cc1
InChIInChI=1S/C12H16N2O2/c1-2-16-11(15)8-5-9-3-6-10(7-4-9)12(13)14/h3-4,6-7H,2,5,8H2,1H3,(H3,13,14)
InChIKeyZUAGAFFWSNWGHZ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.47
Rot. Bonds5

About ethyl 3-(4-carbamimidoylphenyl)propanoate

ethyl 3-(4-carbamimidoylphenyl)propanoate (PubChem CID 23371374) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 3-(4-carbamimidoylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-carbamimidoylphenyl)propanoate
PubChem CID23371374
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Nameethyl 3-(4-carbamimidoylphenyl)propanoate
SMILES[H]/N=C(\N)c1ccc(CCC(=O)OCC)cc1
InChIInChI=1S/C12H16N2O2/c1-2-16-11(15)8-5-9-3-6-10(7-4-9)12(13)14/h3-4,6-7H,2,5,8H2,1H3,(H3,13,14)
InChIKeyZUAGAFFWSNWGHZ-UHFFFAOYSA-N
XLogP1.47
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

ethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazol-1-yl]phenyl]propanoate
CID 22098536
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 70043149
ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
methyl 3-[4-[4-(4-carbamimidoylphenyl)-1-methylimidazol-2-yl]phenyl]propanoate
CID 19376405
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid
CID 22010102
methyl 3-[4-[4-(4-carbamimidoylphenyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]propanoate;hydrochloride
CID 19032615
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
ethyl 3-[4-(methylaminomethyl)phenyl]propanoate
CID 164606778

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-carbamimidoylphenyl)propanoate?
The IUPAC name of ethyl 3-(4-carbamimidoylphenyl)propanoate (CID 23371374) is ethyl 3-(4-carbamimidoylphenyl)propanoate.
What is the SMILES notation for ethyl 3-(4-carbamimidoylphenyl)propanoate?
The canonical SMILES for ethyl 3-(4-carbamimidoylphenyl)propanoate is [H]/N=C(\N)c1ccc(CCC(=O)OCC)cc1.
What is the InChIKey of ethyl 3-(4-carbamimidoylphenyl)propanoate?
The InChIKey is ZUAGAFFWSNWGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-16-11(15)8-5-9-3-6-10(7-4-9)12(13)14/h3-4,6-7H,2,5,8H2,1H3,(H3,13,14).
What are the key properties of ethyl 3-(4-carbamimidoylphenyl)propanoate?
ethyl 3-(4-carbamimidoylphenyl)propanoate has a molecular weight of 220.27 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-carbamimidoylphenyl)propanoate is sourced from PubChem (CID 23371374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).