N-[[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

C20H28N2O3 — CID 71972558

IUPACN-[[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(CNC(=O)N2CC3CCC2C3)c(OCC2CCOC2)c1
InChIInChI=1S/C20H28N2O3/c1-14-2-4-17(19(8-14)25-13-16-6-7-24-12-16)10-21-20(23)22-11-15-3-5-18(22)9-15/h2,4,8,15-16,18H,3,5-7,9-13H2,1H3,(H,21,23)
InChIKeyWYPWGPSDNBAIRW-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.10
Rot. Bonds5

About N-[[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

N-[[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 71972558) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is N-[[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID71972558
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC NameN-[[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(CNC(=O)N2CC3CCC2C3)c(OCC2CCOC2)c1
InChIInChI=1S/C20H28N2O3/c1-14-2-4-17(19(8-14)25-13-16-6-7-24-12-16)10-21-20(23)22-11-15-3-5-18(22)9-15/h2,4,8,15-16,18H,3,5-7,9-13H2,1H3,(H,21,23)
InChIKeyWYPWGPSDNBAIRW-UHFFFAOYSA-N
XLogP3.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 71972558) is N-[[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is Cc1ccc(CNC(=O)N2CC3CCC2C3)c(OCC2CCOC2)c1.
What is the InChIKey of N-[[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is WYPWGPSDNBAIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14-2-4-17(19(8-14)25-13-16-6-7-24-12-16)10-21-20(23)22-11-15-3-5-18(22)9-15/h2,4,8,15-16,18H,3,5-7,9-13H2,1H3,(H,21,23).
What are the key properties of N-[[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
N-[[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 344.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methyl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 71972558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).