5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C17H22N4O4 — CID 89339789

IUPAC5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCC(C)Nc1c(Nc2cc(N)cc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIInChI=1S/C17H22N4O4/c1-5-8(2)19-12-13(16(24)15(12)23)20-11-7-9(18)6-10(14(11)22)17(25)21(3)4/h6-8,19-20,22H,5,18H2,1-4H3
InChIKeyKALXVZZMIZBFHL-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.23
Rot. Bonds6

About 5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 89339789) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID89339789
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCCC(C)Nc1c(Nc2cc(N)cc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIInChI=1S/C17H22N4O4/c1-5-8(2)19-12-13(16(24)15(12)23)20-11-7-9(18)6-10(14(11)22)17(25)21(3)4/h6-8,19-20,22H,5,18H2,1-4H3
InChIKeyKALXVZZMIZBFHL-UHFFFAOYSA-N
XLogP1.23
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 89339789) is 5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CCC(C)Nc1c(Nc2cc(N)cc(C(=O)N(C)C)c2O)c(=O)c1=O.
What is the InChIKey of 5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is KALXVZZMIZBFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-5-8(2)19-12-13(16(24)15(12)23)20-11-7-9(18)6-10(14(11)22)17(25)21(3)4/h6-8,19-20,22H,5,18H2,1-4H3.
What are the key properties of 5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 346.39 g/mol, XLogP of 1.23, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[2-(butan-2-ylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 89339789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).