3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid

C23H20N4O3 — CID 70112147

IUPAC3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid
SMILESNC(N)=Nc1cccc(C(=O)Nc2ccc(C(=CC(=O)O)c3ccccc3)cc2)c1
InChIInChI=1S/C23H20N4O3/c24-23(25)27-19-8-4-7-17(13-19)22(30)26-18-11-9-16(10-12-18)20(14-21(28)29)15-5-2-1-3-6-15/h1-14H,(H,26,30)(H,28,29)(H4,24,25,27)
InChIKeyAXBFXEBNMLPRDK-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.36
Rot. Bonds6

About 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid

3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid (PubChem CID 70112147) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid
PubChem CID70112147
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid
SMILESNC(N)=Nc1cccc(C(=O)Nc2ccc(C(=CC(=O)O)c3ccccc3)cc2)c1
InChIInChI=1S/C23H20N4O3/c24-23(25)27-19-8-4-7-17(13-19)22(30)26-18-11-9-16(10-12-18)20(14-21(28)29)15-5-2-1-3-6-15/h1-14H,(H,26,30)(H,28,29)(H4,24,25,27)
InChIKeyAXBFXEBNMLPRDK-UHFFFAOYSA-N
XLogP3.36
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

carbonic acid;N-(4-cyclopropylphenyl)-3-(diaminomethylideneamino)benzamide
CID 70184626
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
CID 21191400
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten
CID 59959764
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268590
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
CID 10274564
3-[2,6-dichloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]prop-2-enoic acid
CID 54134908
(2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid
CID 70098881
2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
N-[3-[[amino(phenyl)methylidene]amino]phenyl]benzamide
CID 139891874
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid
CID 20666964
5-[[3-[[amino-(diaminomethylideneamino)methylidene]amino]benzoyl]amino]-2-hydroxybenzoic acid
CID 168604737

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid?
The IUPAC name of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid (CID 70112147) is 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid.
What is the SMILES notation for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid?
The canonical SMILES for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid is NC(N)=Nc1cccc(C(=O)Nc2ccc(C(=CC(=O)O)c3ccccc3)cc2)c1.
What is the InChIKey of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid?
The InChIKey is AXBFXEBNMLPRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c24-23(25)27-19-8-4-7-17(13-19)22(30)26-18-11-9-16(10-12-18)20(14-21(28)29)15-5-2-1-3-6-15/h1-14H,(H,26,30)(H,28,29)(H4,24,25,27).
What are the key properties of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid?
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid has a molecular weight of 400.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid is sourced from PubChem (CID 70112147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).