3-[[4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxybenzaldehyde

C18H15N3O4 — CID 142234016

IUPAC3-[[4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxybenzaldehyde
SMILESO=Cc1cccc(NC2=C(NCc3ccccc3)C(=O)NC2=O)c1O
InChIInChI=1S/C18H15N3O4/c22-10-12-7-4-8-13(16(12)23)20-15-14(17(24)21-18(15)25)19-9-11-5-2-1-3-6-11/h1-8,10,23H,9H2,(H3,19,20,21,24,25)
InChIKeyPZOZOEGQXAKIKH-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.27
Rot. Bonds6

About 3-[[4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxybenzaldehyde

3-[[4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxybenzaldehyde (PubChem CID 142234016) has the molecular formula C18H15N3O4 and a molecular weight of 337.33 g/mol. Its IUPAC name is 3-[[4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-[[4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxybenzaldehyde
PubChem CID142234016
Molecular FormulaC18H15N3O4
Molecular Weight337.33 g/mol
Exact Mass337.11
IUPAC Name3-[[4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxybenzaldehyde
SMILESO=Cc1cccc(NC2=C(NCc3ccccc3)C(=O)NC2=O)c1O
InChIInChI=1S/C18H15N3O4/c22-10-12-7-4-8-13(16(12)23)20-15-14(17(24)21-18(15)25)19-9-11-5-2-1-3-6-11/h1-8,10,23H,9H2,(H3,19,20,21,24,25)
InChIKeyPZOZOEGQXAKIKH-UHFFFAOYSA-N
XLogP1.27
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(R)-3-(3,4-dioxo-2-(1-phenylpropylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 10200589
(R)-3-(2-(1-(3-fluoro-5-methylphenyl)-2-methylpropylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44447966
Benzamide, 2-hydroxy-N-(2-hydroxyphenyl)-
CID 943655
3-(3,4-dioxo-2-(phenylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 9928389
2-hydroxy-3-(2-(isopropylamino)-3,4-dioxocyclobut-1-enylamino)-N,N-dimethylbenzamide
CID 9966717
3-(3,4-dioxo-2-(pentan-3-ylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 9968028
(R)-3-(2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)phenylamino)-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 10112905
(R)-3-(2-hydroxy-3-(pyrrolidine-1-carbonyl)phenylamino)-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 10136860
(R)-3-(3,4-dioxo-2-(1-phenylpropylamino)cyclobut-1-enylamino)-2-hydroxybenzamide
CID 10155713
(R)-3-(2-hydroxy-3-((S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl)phenylamino)-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 10161021
(R)-3-(3,4-dioxo-2-(1-phenylpropylamino)cyclobut-1-enylamino)-2-hydroxy-N-isopropyl-N-methylbenzamide
CID 10180509
(R)-3-(2-(1-(3-fluorophenyl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 10201676

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxybenzaldehyde?
The IUPAC name of 3-[[4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxybenzaldehyde (CID 142234016) is 3-[[4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxybenzaldehyde.
What is the SMILES notation for 3-[[4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxybenzaldehyde?
The canonical SMILES for 3-[[4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxybenzaldehyde is O=Cc1cccc(NC2=C(NCc3ccccc3)C(=O)NC2=O)c1O.
What is the InChIKey of 3-[[4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxybenzaldehyde?
The InChIKey is PZOZOEGQXAKIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-10-12-7-4-8-13(16(12)23)20-15-14(17(24)21-18(15)25)19-9-11-5-2-1-3-6-11/h1-8,10,23H,9H2,(H3,19,20,21,24,25).
What are the key properties of 3-[[4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxybenzaldehyde?
3-[[4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxybenzaldehyde has a molecular weight of 337.33 g/mol, XLogP of 1.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzylamino)-2,5-dioxopyrrol-3-yl]amino]-2-hydroxybenzaldehyde is sourced from PubChem (CID 142234016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).