N-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide

C16H19NO — CID 10490303

IUPACN-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@H]2CCCC2=C1c1ccccc1
InChIInChI=1S/C16H19NO/c1-11(18)17-15-10-13-8-5-9-14(13)16(15)12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-10H2,1H3,(H,17,18)/t13-,15+/m1/s1
InChIKeyTXTUEZRSEDJYOQ-HIFRSBDPSA-N
MW241.33 g/mol
LogP3.15
Rot. Bonds2

About N-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide

N-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide (PubChem CID 10490303) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is N-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide
PubChem CID10490303
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC NameN-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@H]2CCCC2=C1c1ccccc1
InChIInChI=1S/C16H19NO/c1-11(18)17-15-10-13-8-5-9-14(13)16(15)12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-10H2,1H3,(H,17,18)/t13-,15+/m1/s1
InChIKeyTXTUEZRSEDJYOQ-HIFRSBDPSA-N
XLogP3.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R,3R)-3-phenylcyclohexyl]acetamide
CID 102139469
2,3-diphenylbicyclo[2.2.1]hept-2-ene
CID 14908753
1-[(5R,7R,7aR)-7-benzoyl-4-phenyl-2,3,5,6,7,7a-hexahydro-1H-inden-5-yl]ethanone
CID 100952791
N-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)acetamide
CID 2753031
N-[(1S)-3-oxo-1,2-dihydroinden-1-yl]acetamide
CID 93234150
N-[(1R,2R)-2-phenylcyclopropyl]acetamide
CID 6954168
cis-(1R,3R)-3-acetamido-1-phenylcyclopentane-1-carboxylic acid
CID 815452
N-[(7S)-1,2,3-trimethoxy-10-oxo-9-phenyl-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 10456180
1-(3-phenyl-2-bicyclo[2.2.1]hepta-2,5-dienyl)ethanone
CID 15674616
tert-butyl N-[3-(4-phenylphenyl)cyclohexyl]carbamate
CID 139378275
N-[(1S)-4-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 70619318
N-[(2S,6R)-2,6-dibenzyloxan-4-yl]acetamide
CID 50960068

Frequently Asked Questions

What is the IUPAC name of N-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide?
The IUPAC name of N-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide (CID 10490303) is N-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide.
What is the SMILES notation for N-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide?
The canonical SMILES for N-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide is CC(=O)N[C@H]1C[C@H]2CCCC2=C1c1ccccc1.
What is the InChIKey of N-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide?
The InChIKey is TXTUEZRSEDJYOQ-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H19NO/c1-11(18)17-15-10-13-8-5-9-14(13)16(15)12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-10H2,1H3,(H,17,18)/t13-,15+/m1/s1.
What are the key properties of N-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide?
N-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide has a molecular weight of 241.33 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide is sourced from PubChem (CID 10490303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).