4-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)benzamide

C22H28N2O2 — CID 164614380

IUPAC4-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)benzamide
SMILESCOc1cc2c(nc1NC(=O)c1ccc(C(C)(C)C)cc1)CCCCC2
InChIInChI=1S/C22H28N2O2/c1-22(2,3)17-12-10-15(11-13-17)21(25)24-20-19(26-4)14-16-8-6-5-7-9-18(16)23-20/h10-14H,5-9H2,1-4H3,(H,23,24,25)
InChIKeyPWBGFCZUEZXNGU-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.91
Rot. Bonds3

About 4-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)benzamide

4-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)benzamide (PubChem CID 164614380) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)benzamide
PubChem CID164614380
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name4-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)benzamide
SMILESCOc1cc2c(nc1NC(=O)c1ccc(C(C)(C)C)cc1)CCCCC2
InChIInChI=1S/C22H28N2O2/c1-22(2,3)17-12-10-15(11-13-17)21(25)24-20-19(26-4)14-16-8-6-5-7-9-18(16)23-20/h10-14H,5-9H2,1-4H3,(H,23,24,25)
InChIKeyPWBGFCZUEZXNGU-UHFFFAOYSA-N
XLogP4.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.91
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-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)benzamide (CID 164614380) is 4-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)benzamide is COc1cc2c(nc1NC(=O)c1ccc(C(C)(C)C)cc1)CCCCC2.
What is the InChIKey of 4-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)benzamide?
The InChIKey is PWBGFCZUEZXNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-22(2,3)17-12-10-15(11-13-17)21(25)24-20-19(26-4)14-16-8-6-5-7-9-18(16)23-20/h10-14H,5-9H2,1-4H3,(H,23,24,25).
What are the key properties of 4-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)benzamide?
4-tert-butyl-N-(3-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)benzamide has a molecular weight of 352.48 g/mol, XLogP of 4.91, 3 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-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)benzamide is sourced from PubChem (CID 164614380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).