3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid

C23H22N4O3 — CID 70070440

IUPAC3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)Nc2c(CCC(=O)O)cccc2-c2ccccc2)c1
InChIInChI=1S/C23H22N4O3/c24-23(25)26-18-10-4-9-17(14-18)22(30)27-21-16(12-13-20(28)29)8-5-11-19(21)15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,27,30)(H,28,29)(H4,24,25,26)
InChIKeyZOTNIKLZXVKYLL-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.53
Rot. Bonds7

About 3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid

3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid (PubChem CID 70070440) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid
PubChem CID70070440
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)Nc2c(CCC(=O)O)cccc2-c2ccccc2)c1
InChIInChI=1S/C23H22N4O3/c24-23(25)26-18-10-4-9-17(14-18)22(30)27-21-16(12-13-20(28)29)8-5-11-19(21)15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,27,30)(H,28,29)(H4,24,25,26)
InChIKeyZOTNIKLZXVKYLL-UHFFFAOYSA-N
XLogP3.53
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid?
The IUPAC name of 3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid (CID 70070440) is 3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid?
The canonical SMILES for 3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid is NC(N)=Nc1cccc(C(=O)Nc2c(CCC(=O)O)cccc2-c2ccccc2)c1.
What is the InChIKey of 3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid?
The InChIKey is ZOTNIKLZXVKYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c24-23(25)26-18-10-4-9-17(14-18)22(30)27-21-16(12-13-20(28)29)8-5-11-19(21)15-6-2-1-3-7-15/h1-11,14H,12-13H2,(H,27,30)(H,28,29)(H4,24,25,26).
What are the key properties of 3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid?
3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid has a molecular weight of 402.45 g/mol, XLogP of 3.53, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(diaminomethylideneamino)benzoyl]amino]-3-phenylphenyl]propanoic acid is sourced from PubChem (CID 70070440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).