N-[2-[(3aS)-2,3a,4,6,7,8-hexahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide

C16H23NO2 — CID 71245372

IUPACN-[2-[(3aS)-2,3a,4,6,7,8-hexahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide
SMILESCCC(=O)NCCC1CCC2=CC[C@@H]3OCCC3=C21
InChIInChI=1S/C16H23NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5,12,14H,2-4,6-10H2,1H3,(H,17,18)/t12?,14-/m0/s1
InChIKeyQJJDCIFJIQGNMW-PYMCNQPYSA-N
MW261.36 g/mol
LogP2.73
Rot. Bonds4

About N-[2-[(3aS)-2,3a,4,6,7,8-hexahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide

N-[2-[(3aS)-2,3a,4,6,7,8-hexahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide (PubChem CID 71245372) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is N-[2-[(3aS)-2,3a,4,6,7,8-hexahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[(3aS)-2,3a,4,6,7,8-hexahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide
PubChem CID71245372
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC NameN-[2-[(3aS)-2,3a,4,6,7,8-hexahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide
SMILESCCC(=O)NCCC1CCC2=CC[C@@H]3OCCC3=C21
InChIInChI=1S/C16H23NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5,12,14H,2-4,6-10H2,1H3,(H,17,18)/t12?,14-/m0/s1
InChIKeyQJJDCIFJIQGNMW-PYMCNQPYSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS)-2,3a,4,6,7,8-hexahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide?
The IUPAC name of N-[2-[(3aS)-2,3a,4,6,7,8-hexahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide (CID 71245372) is N-[2-[(3aS)-2,3a,4,6,7,8-hexahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide.
What is the SMILES notation for N-[2-[(3aS)-2,3a,4,6,7,8-hexahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide?
The canonical SMILES for N-[2-[(3aS)-2,3a,4,6,7,8-hexahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide is CCC(=O)NCCC1CCC2=CC[C@@H]3OCCC3=C21.
What is the InChIKey of N-[2-[(3aS)-2,3a,4,6,7,8-hexahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide?
The InChIKey is QJJDCIFJIQGNMW-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5,12,14H,2-4,6-10H2,1H3,(H,17,18)/t12?,14-/m0/s1.
What are the key properties of N-[2-[(3aS)-2,3a,4,6,7,8-hexahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide?
N-[2-[(3aS)-2,3a,4,6,7,8-hexahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide has a molecular weight of 261.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS)-2,3a,4,6,7,8-hexahydro-1H-cyclopenta[e][1]benzofuran-8-yl]ethyl]propanamide is sourced from PubChem (CID 71245372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).