3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid

C24H23N3O2 — CID 70210638

IUPAC3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid
SMILESNC(N)=Nc1cccc(/C=C/c2cccc(C(CC(=O)O)c3ccccc3)c2)c1
InChIInChI=1S/C24H23N3O2/c25-24(26)27-21-11-5-7-18(15-21)13-12-17-6-4-10-20(14-17)22(16-23(28)29)19-8-2-1-3-9-19/h1-15,22H,16H2,(H,28,29)(H4,25,26,27)/b13-12+
InChIKeyAJDHJTHNIMDVSC-OUKQBFOZSA-N
MW385.47 g/mol
LogP4.37
Rot. Bonds7

About 3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid

3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid (PubChem CID 70210638) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid
PubChem CID70210638
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid
SMILESNC(N)=Nc1cccc(/C=C/c2cccc(C(CC(=O)O)c3ccccc3)c2)c1
InChIInChI=1S/C24H23N3O2/c25-24(26)27-21-11-5-7-18(15-21)13-12-17-6-4-10-20(14-17)22(16-23(28)29)19-8-2-1-3-9-19/h1-15,22H,16H2,(H,28,29)(H4,25,26,27)/b13-12+
InChIKeyAJDHJTHNIMDVSC-OUKQBFOZSA-N
XLogP4.37
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid?
The IUPAC name of 3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid (CID 70210638) is 3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid is NC(N)=Nc1cccc(/C=C/c2cccc(C(CC(=O)O)c3ccccc3)c2)c1.
What is the InChIKey of 3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid?
The InChIKey is AJDHJTHNIMDVSC-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H23N3O2/c25-24(26)27-21-11-5-7-18(15-21)13-12-17-6-4-10-20(14-17)22(16-23(28)29)19-8-2-1-3-9-19/h1-15,22H,16H2,(H,28,29)(H4,25,26,27)/b13-12+.
What are the key properties of 3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid?
3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid has a molecular weight of 385.47 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-[3-(diaminomethylideneamino)phenyl]ethenyl]phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 70210638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).