1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate

C18H20N2O3 — CID 158675776

IUPAC1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1.CC(N)=[NH2+]
InChIInChI=1S/C16H14O3.C2H6N2/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;1-2(3)4/h2-11H,1H3,(H,18,19);1H3,(H3,3,4)
InChIKeyIEMQPBAKLJLORR-UHFFFAOYSA-N
MW312.37 g/mol
LogP-0.11
Rot. Bonds4

About 1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate

1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate (PubChem CID 158675776) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate.

Molecular Properties

Compound Name1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate
PubChem CID158675776
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate
SMILESCC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1.CC(N)=[NH2+]
InChIInChI=1S/C16H14O3.C2H6N2/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;1-2(3)4/h2-11H,1H3,(H,18,19);1H3,(H3,3,4)
InChIKeyIEMQPBAKLJLORR-UHFFFAOYSA-N
XLogP-0.11
TPSA108.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 5-0.11
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

sodium (2S)-2-(3-benzoylphenyl)propanoate
CID 67762789
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
CID 66964934
CID 66964934
CID 157056025
CID 157056025
propan-2-yl (2S)-2-(3-benzoylphenyl)propanoate
CID 129318918
potassium 2-amino-2-(3-benzoylphenyl)acetate
CID 23717364
sodium;6-amino-2-azaniumylhexanoate;2-(3-benzoylphenyl)propanoate;2-(3-benzoylphenyl)propanoic acid
CID 163727242
2-(3-benzoylphenyl)propanoic acid;phenol
CID 161129325
2-(3-benzoylphenyl)-N,N-dimethylpropanamide
CID 3042316
2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid
CID 67837917
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199

Frequently Asked Questions

What is the IUPAC name of 1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate?
The IUPAC name of 1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate (CID 158675776) is 1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate.
What is the SMILES notation for 1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate?
The canonical SMILES for 1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate is CC(C(=O)[O-])c1cccc(C(=O)c2ccccc2)c1.CC(N)=[NH2+].
What is the InChIKey of 1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate?
The InChIKey is IEMQPBAKLJLORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3.C2H6N2/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12;1-2(3)4/h2-11H,1H3,(H,18,19);1H3,(H3,3,4).
What are the key properties of 1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate?
1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate has a molecular weight of 312.37 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate is sourced from PubChem (CID 158675776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).