8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile

C26H28N2O2 — CID 153235398

IUPAC8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
SMILESCC(C)(C)NCCOc1ccc2c(c1)C(C)(C)C1=C(C2=O)c2ccc(C#N)cc2C1
InChIInChI=1S/C26H28N2O2/c1-25(2,3)28-10-11-30-18-7-9-20-21(14-18)26(4,5)22-13-17-12-16(15-27)6-8-19(17)23(22)24(20)29/h6-9,12,14,28H,10-11,13H2,1-5H3
InChIKeyWQJRKYAASKNSED-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.81
Rot. Bonds4

About 8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile

8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile (PubChem CID 153235398) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile.

Molecular Properties

Compound Name8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
PubChem CID153235398
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
SMILESCC(C)(C)NCCOc1ccc2c(c1)C(C)(C)C1=C(C2=O)c2ccc(C#N)cc2C1
InChIInChI=1S/C26H28N2O2/c1-25(2,3)28-10-11-30-18-7-9-20-21(14-18)26(4,5)22-13-17-12-16(15-27)6-8-19(17)23(22)24(20)29/h6-9,12,14,28H,10-11,13H2,1-5H3
InChIKeyWQJRKYAASKNSED-UHFFFAOYSA-N
XLogP4.81
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[2-(diethylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 149226196
2-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl)oxy]-N-(2-hydroxyethyl)acetamide
CID 146739104
10,10-dimethyl-5-oxo-8-(pyridin-4-ylmethoxy)-11H-benzo[b]fluorene-2-carbonitrile
CID 147262680
10,10-dimethyl-5-oxo-8-[2-(3-oxopiperazin-1-yl)ethoxy]-11H-benzo[b]fluorene-2-carbonitrile
CID 160826592
4-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]butanoic acid
CID 152956294
5-[(2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-7-yl)oxy]pentanoic acid
CID 146832312
7-ethynyl-8-methoxy-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 159784155
10,10-dimethyl-5-oxo-8-(1,2,3,6-tetrahydropyridin-4-yl)-11H-benzo[b]fluorene-2-carbonitrile
CID 153171922
8-[2-(diethylamino)ethoxy]-10,10-dimethyl-2-nitro-11H-benzo[b]fluoren-5-one
CID 158597357
8-[4-(2-methoxyethyl)piperazine-1-carbonyl]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile
CID 159422328
(7-chloro-2-cyano-10,10-dimethyl-5-oxo-11H-benzo[b]fluoren-8-yl) trifluoromethanesulfonate
CID 149211222
3-[2-(tert-butylamino)ethoxy]benzonitrile
CID 60981282

Frequently Asked Questions

What is the IUPAC name of 8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The IUPAC name of 8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile (CID 153235398) is 8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile.
What is the SMILES notation for 8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The canonical SMILES for 8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile is CC(C)(C)NCCOc1ccc2c(c1)C(C)(C)C1=C(C2=O)c2ccc(C#N)cc2C1.
What is the InChIKey of 8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
The InChIKey is WQJRKYAASKNSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-25(2,3)28-10-11-30-18-7-9-20-21(14-18)26(4,5)22-13-17-12-16(15-27)6-8-19(17)23(22)24(20)29/h6-9,12,14,28H,10-11,13H2,1-5H3.
What are the key properties of 8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile?
8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile has a molecular weight of 400.52 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(tert-butylamino)ethoxy]-10,10-dimethyl-5-oxo-11H-benzo[b]fluorene-2-carbonitrile is sourced from PubChem (CID 153235398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).