5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane

C20H30N4O3 — CID 142810223

IUPAC5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
SMILESCC.CC.CCNC1=C(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)C(=O)C1
InChIInChI=1S/C16H18N4O3.2C2H6/c1-4-18-11-7-13(21)14(11)19-12-6-9(8-17)5-10(15(12)22)16(23)20(2)3;2*1-2/h5-6,18-19,22H,4,7H2,1-3H3;2*1-2H3
InChIKeyMQIUKTZOLVVNBT-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.22
Rot. Bonds5

About 5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane

5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane (PubChem CID 142810223) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is 5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane.

Molecular Properties

Compound Name5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
PubChem CID142810223
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Name5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane
SMILESCC.CC.CCNC1=C(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)C(=O)C1
InChIInChI=1S/C16H18N4O3.2C2H6/c1-4-18-11-7-13(21)14(11)19-12-6-9(8-17)5-10(15(12)22)16(23)20(2)3;2*1-2/h5-6,18-19,22H,4,7H2,1-3H3;2*1-2H3
InChIKeyMQIUKTZOLVVNBT-UHFFFAOYSA-N
XLogP3.22
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane?
The IUPAC name of 5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane (CID 142810223) is 5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane.
What is the SMILES notation for 5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane?
The canonical SMILES for 5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane is CC.CC.CCNC1=C(Nc2cc(C#N)cc(C(=O)N(C)C)c2O)C(=O)C1.
What is the InChIKey of 5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane?
The InChIKey is MQIUKTZOLVVNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3.2C2H6/c1-4-18-11-7-13(21)14(11)19-12-6-9(8-17)5-10(15(12)22)16(23)20(2)3;2*1-2/h5-6,18-19,22H,4,7H2,1-3H3;2*1-2H3.
What are the key properties of 5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane?
5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane has a molecular weight of 374.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-3-[[2-(ethylamino)-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane is sourced from PubChem (CID 142810223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).