3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol

C21H28N4O4 — CID 142856723

IUPAC3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol
SMILESCC.CO.NC(=O)c1cccc(N(N)C2=C(NCc3ccccc3)CC2=O)c1O
InChIInChI=1S/C18H18N4O3.C2H6.CH4O/c19-18(25)12-7-4-8-14(17(12)24)22(20)16-13(9-15(16)23)21-10-11-5-2-1-3-6-11;2*1-2/h1-8,21,24H,9-10,20H2,(H2,19,25);1-2H3;2H,1H3
InChIKeyAIBIDFZDYRVMKP-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.78
Rot. Bonds6

About 3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol

3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol (PubChem CID 142856723) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol.

Molecular Properties

Compound Name3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol
PubChem CID142856723
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol
SMILESCC.CO.NC(=O)c1cccc(N(N)C2=C(NCc3ccccc3)CC2=O)c1O
InChIInChI=1S/C18H18N4O3.C2H6.CH4O/c19-18(25)12-7-4-8-14(17(12)24)22(20)16-13(9-15(16)23)21-10-11-5-2-1-3-6-11;2*1-2/h1-8,21,24H,9-10,20H2,(H2,19,25);1-2H3;2H,1H3
InChIKeyAIBIDFZDYRVMKP-UHFFFAOYSA-N
XLogP1.78
TPSA141.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol?
The IUPAC name of 3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol (CID 142856723) is 3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol.
What is the SMILES notation for 3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol?
The canonical SMILES for 3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol is CC.CO.NC(=O)c1cccc(N(N)C2=C(NCc3ccccc3)CC2=O)c1O.
What is the InChIKey of 3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol?
The InChIKey is AIBIDFZDYRVMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3.C2H6.CH4O/c19-18(25)12-7-4-8-14(17(12)24)22(20)16-13(9-15(16)23)21-10-11-5-2-1-3-6-11;2*1-2/h1-8,21,24H,9-10,20H2,(H2,19,25);1-2H3;2H,1H3.
What are the key properties of 3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol?
3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol has a molecular weight of 400.48 g/mol, XLogP of 1.78, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[2-(benzylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxybenzamide;ethane;methanol is sourced from PubChem (CID 142856723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).