3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid

C17H18N4O3 — CID 21191409

IUPAC3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)Nc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C17H18N4O3/c18-17(19)21-14-3-1-2-12(10-14)16(24)20-13-7-4-11(5-8-13)6-9-15(22)23/h1-5,7-8,10H,6,9H2,(H,20,24)(H,22,23)(H4,18,19,21)
InChIKeySXKPJFQIMPWWBP-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.86
Rot. Bonds6

About 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid

3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid (PubChem CID 21191409) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid
PubChem CID21191409
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid
SMILESNC(N)=Nc1cccc(C(=O)Nc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C17H18N4O3/c18-17(19)21-14-3-1-2-12(10-14)16(24)20-13-7-4-11(5-8-13)6-9-15(22)23/h1-5,7-8,10H,6,9H2,(H,20,24)(H,22,23)(H4,18,19,21)
InChIKeySXKPJFQIMPWWBP-UHFFFAOYSA-N
XLogP1.86
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.86
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-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid (CID 21191409) is 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid is NC(N)=Nc1cccc(C(=O)Nc2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid?
The InChIKey is SXKPJFQIMPWWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c18-17(19)21-14-3-1-2-12(10-14)16(24)20-13-7-4-11(5-8-13)6-9-15(22)23/h1-5,7-8,10H,6,9H2,(H,20,24)(H,22,23)(H4,18,19,21).
What are the key properties of 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid?
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]propanoic acid has a molecular weight of 326.36 g/mol, XLogP of 1.86, 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]propanoic acid is sourced from PubChem (CID 21191409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).