3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide

C18H26N2O — CID 50968149

IUPAC3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide
SMILESCCN(C(=O)CCN1C[C@H]2CC[C@H]1C2)c1ccccc1C
InChIInChI=1S/C18H26N2O/c1-3-20(17-7-5-4-6-14(17)2)18(21)10-11-19-13-15-8-9-16(19)12-15/h4-7,15-16H,3,8-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyVQABINUAEFXPEG-HOTGVXAUSA-N
MW286.42 g/mol
LogP3.22
Rot. Bonds5

About 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide

3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide (PubChem CID 50968149) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide
PubChem CID50968149
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide
SMILESCCN(C(=O)CCN1C[C@H]2CC[C@H]1C2)c1ccccc1C
InChIInChI=1S/C18H26N2O/c1-3-20(17-7-5-4-6-14(17)2)18(21)10-11-19-13-15-8-9-16(19)12-15/h4-7,15-16H,3,8-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyVQABINUAEFXPEG-HOTGVXAUSA-N
XLogP3.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide?
The IUPAC name of 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide (CID 50968149) is 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide.
What is the SMILES notation for 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide?
The canonical SMILES for 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide is CCN(C(=O)CCN1C[C@H]2CC[C@H]1C2)c1ccccc1C.
What is the InChIKey of 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide?
The InChIKey is VQABINUAEFXPEG-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H26N2O/c1-3-20(17-7-5-4-6-14(17)2)18(21)10-11-19-13-15-8-9-16(19)12-15/h4-7,15-16H,3,8-13H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide?
3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide has a molecular weight of 286.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 50968149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).