N-[8-(2-cyclohepta-1,3,6-trien-1-ylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide

C25H32N2O — CID 142147338

IUPACN-[8-(2-cyclohepta-1,3,6-trien-1-ylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1CC2CCC(C1)N2CCC1=CC=CCC=C1
InChIInChI=1S/C25H32N2O/c1-2-25(28)27(21-12-8-5-9-13-21)24-18-22-14-15-23(19-24)26(22)17-16-20-10-6-3-4-7-11-20/h3,5-13,22-24H,2,4,14-19H2,1H3
InChIKeyDXGTXBPRROHRSR-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.26
Rot. Bonds6

About N-[8-(2-cyclohepta-1,3,6-trien-1-ylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide

N-[8-(2-cyclohepta-1,3,6-trien-1-ylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide (PubChem CID 142147338) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is N-[8-(2-cyclohepta-1,3,6-trien-1-ylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-[8-(2-cyclohepta-1,3,6-trien-1-ylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide
PubChem CID142147338
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC NameN-[8-(2-cyclohepta-1,3,6-trien-1-ylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide
SMILESCCC(=O)N(c1ccccc1)C1CC2CCC(C1)N2CCC1=CC=CCC=C1
InChIInChI=1S/C25H32N2O/c1-2-25(28)27(21-12-8-5-9-13-21)24-18-22-14-15-23(19-24)26(22)17-16-20-10-6-3-4-7-11-20/h3,5-13,22-24H,2,4,14-19H2,1H3
InChIKeyDXGTXBPRROHRSR-UHFFFAOYSA-N
XLogP5.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[8-(2-cyclohepta-1,3,6-trien-1-ylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide?
The IUPAC name of N-[8-(2-cyclohepta-1,3,6-trien-1-ylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide (CID 142147338) is N-[8-(2-cyclohepta-1,3,6-trien-1-ylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide.
What is the SMILES notation for N-[8-(2-cyclohepta-1,3,6-trien-1-ylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide?
The canonical SMILES for N-[8-(2-cyclohepta-1,3,6-trien-1-ylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide is CCC(=O)N(c1ccccc1)C1CC2CCC(C1)N2CCC1=CC=CCC=C1.
What is the InChIKey of N-[8-(2-cyclohepta-1,3,6-trien-1-ylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide?
The InChIKey is DXGTXBPRROHRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O/c1-2-25(28)27(21-12-8-5-9-13-21)24-18-22-14-15-23(19-24)26(22)17-16-20-10-6-3-4-7-11-20/h3,5-13,22-24H,2,4,14-19H2,1H3.
What are the key properties of N-[8-(2-cyclohepta-1,3,6-trien-1-ylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide?
N-[8-(2-cyclohepta-1,3,6-trien-1-ylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide has a molecular weight of 376.54 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(2-cyclohepta-1,3,6-trien-1-ylethyl)-8-azabicyclo[3.2.1]octan-3-yl]-N-phenylpropanamide is sourced from PubChem (CID 142147338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).