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

C28H32N2O2 — CID 140896342

IUPAC4-tert-butyl-N-[3-(pyridin-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc3c(cc2OCc2ccccn2)CCCCC3)cc1
InChIInChI=1S/C28H32N2O2/c1-28(2,3)23-14-12-20(13-15-23)27(31)30-25-17-21-9-5-4-6-10-22(21)18-26(25)32-19-24-11-7-8-16-29-24/h7-8,11-18H,4-6,9-10,19H2,1-3H3,(H,30,31)
InChIKeyUZXZASFOTXZASG-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.48
Rot. Bonds5

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

4-tert-butyl-N-[3-(pyridin-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide (PubChem CID 140896342) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(pyridin-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(pyridin-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide
PubChem CID140896342
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name4-tert-butyl-N-[3-(pyridin-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cc3c(cc2OCc2ccccn2)CCCCC3)cc1
InChIInChI=1S/C28H32N2O2/c1-28(2,3)23-14-12-20(13-15-23)27(31)30-25-17-21-9-5-4-6-10-22(21)18-26(25)32-19-24-11-7-8-16-29-24/h7-8,11-18H,4-6,9-10,19H2,1-3H3,(H,30,31)
InChIKeyUZXZASFOTXZASG-UHFFFAOYSA-N
XLogP6.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(pyridin-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-(pyridin-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide (CID 140896342) is 4-tert-butyl-N-[3-(pyridin-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(pyridin-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-(pyridin-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cc3c(cc2OCc2ccccn2)CCCCC3)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(pyridin-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide?
The InChIKey is UZXZASFOTXZASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-28(2,3)23-14-12-20(13-15-23)27(31)30-25-17-21-9-5-4-6-10-22(21)18-26(25)32-19-24-11-7-8-16-29-24/h7-8,11-18H,4-6,9-10,19H2,1-3H3,(H,30,31).
What are the key properties of 4-tert-butyl-N-[3-(pyridin-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide?
4-tert-butyl-N-[3-(pyridin-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide has a molecular weight of 428.58 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(pyridin-2-ylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzamide is sourced from PubChem (CID 140896342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).