4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-ethylbenzonitrile

C18H21N3O2 — CID 10828842

IUPAC4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-ethylbenzonitrile
SMILESCCc1cc(C#N)ccc1CNc1c(NC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C18H21N3O2/c1-5-12-8-11(9-19)6-7-13(12)10-20-14-15(17(23)16(14)22)21-18(2,3)4/h6-8,20-21H,5,10H2,1-4H3
InChIKeyYACMLYFNHVACDY-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.54
Rot. Bonds5

About 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-ethylbenzonitrile

4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-ethylbenzonitrile (PubChem CID 10828842) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-ethylbenzonitrile.

Molecular Properties

Compound Name4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-ethylbenzonitrile
PubChem CID10828842
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-ethylbenzonitrile
SMILESCCc1cc(C#N)ccc1CNc1c(NC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C18H21N3O2/c1-5-12-8-11(9-19)6-7-13(12)10-20-14-15(17(23)16(14)22)21-18(2,3)4/h6-8,20-21H,5,10H2,1-4H3
InChIKeyYACMLYFNHVACDY-UHFFFAOYSA-N
XLogP2.54
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-ethylbenzonitrile?
The IUPAC name of 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-ethylbenzonitrile (CID 10828842) is 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-ethylbenzonitrile.
What is the SMILES notation for 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-ethylbenzonitrile?
The canonical SMILES for 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-ethylbenzonitrile is CCc1cc(C#N)ccc1CNc1c(NC(C)(C)C)c(=O)c1=O.
What is the InChIKey of 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-ethylbenzonitrile?
The InChIKey is YACMLYFNHVACDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-5-12-8-11(9-19)6-7-13(12)10-20-14-15(17(23)16(14)22)21-18(2,3)4/h6-8,20-21H,5,10H2,1-4H3.
What are the key properties of 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-ethylbenzonitrile?
4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-ethylbenzonitrile has a molecular weight of 311.39 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]-3-ethylbenzonitrile is sourced from PubChem (CID 10828842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).