4-tert-butyl-N-(2-cyano-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide

C23H26N2O — CID 140896324

IUPAC4-tert-butyl-N-(2-cyano-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc3c(cc2C#N)CCCCC3)cc1
InChIInChI=1S/C23H26N2O/c1-23(2,3)20-11-9-16(10-12-20)22(26)25-21-14-18-8-6-4-5-7-17(18)13-19(21)15-24/h9-14H,4-8H2,1-3H3,(H,25,26)
InChIKeyQPNGPYMUOIJLQF-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.38
Rot. Bonds2

About 4-tert-butyl-N-(2-cyano-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide

4-tert-butyl-N-(2-cyano-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide (PubChem CID 140896324) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-cyano-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(2-cyano-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide
PubChem CID140896324
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name4-tert-butyl-N-(2-cyano-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc3c(cc2C#N)CCCCC3)cc1
InChIInChI=1S/C23H26N2O/c1-23(2,3)20-11-9-16(10-12-20)22(26)25-21-14-18-8-6-4-5-7-17(18)13-19(21)15-24/h9-14H,4-8H2,1-3H3,(H,25,26)
InChIKeyQPNGPYMUOIJLQF-UHFFFAOYSA-N
XLogP5.38
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-cyano-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(2-cyano-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide (CID 140896324) is 4-tert-butyl-N-(2-cyano-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(2-cyano-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(2-cyano-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2cc3c(cc2C#N)CCCCC3)cc1.
What is the InChIKey of 4-tert-butyl-N-(2-cyano-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide?
The InChIKey is QPNGPYMUOIJLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-23(2,3)20-11-9-16(10-12-20)22(26)25-21-14-18-8-6-4-5-7-17(18)13-19(21)15-24/h9-14H,4-8H2,1-3H3,(H,25,26).
What are the key properties of 4-tert-butyl-N-(2-cyano-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide?
4-tert-butyl-N-(2-cyano-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide has a molecular weight of 346.47 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-cyano-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)benzamide is sourced from PubChem (CID 140896324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).