3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide

C18H19N3O4 — CID 89354793

IUPAC3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide
SMILESC#CCC(CC)Nc1c(Nc2cccc(C(=O)NC)c2O)c(=O)c1=O
InChIInChI=1S/C18H19N3O4/c1-4-7-10(5-2)20-13-14(17(24)16(13)23)21-12-9-6-8-11(15(12)22)18(25)19-3/h1,6,8-10,20-22H,5,7H2,2-3H3,(H,19,25)
InChIKeyFQIMVBFLAOJZST-UHFFFAOYSA-N
MW341.37 g/mol
LogP1.31
Rot. Bonds7

About 3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide

3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide (PubChem CID 89354793) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide
PubChem CID89354793
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide
SMILESC#CCC(CC)Nc1c(Nc2cccc(C(=O)NC)c2O)c(=O)c1=O
InChIInChI=1S/C18H19N3O4/c1-4-7-10(5-2)20-13-14(17(24)16(13)23)21-12-9-6-8-11(15(12)22)18(25)19-3/h1,6,8-10,20-22H,5,7H2,2-3H3,(H,19,25)
InChIKeyFQIMVBFLAOJZST-UHFFFAOYSA-N
XLogP1.31
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide?
The IUPAC name of 3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide (CID 89354793) is 3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide.
What is the SMILES notation for 3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide?
The canonical SMILES for 3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide is C#CCC(CC)Nc1c(Nc2cccc(C(=O)NC)c2O)c(=O)c1=O.
What is the InChIKey of 3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide?
The InChIKey is FQIMVBFLAOJZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-4-7-10(5-2)20-13-14(17(24)16(13)23)21-12-9-6-8-11(15(12)22)18(25)19-3/h1,6,8-10,20-22H,5,7H2,2-3H3,(H,19,25).
What are the key properties of 3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide?
3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide has a molecular weight of 341.37 g/mol, XLogP of 1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hex-5-yn-3-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N-methylbenzamide is sourced from PubChem (CID 89354793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).