2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide

C21H38N2O3 — CID 134787193

IUPAC2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(C)=O)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C21H38N2O3/c1-7-23(8-2)20(26)13(3)16-9-11-21(6)12-10-17(22-15(5)24)14(4)18(21)19(16)25/h13-14,16-19,25H,7-12H2,1-6H3,(H,22,24)/t13?,14-,16+,17+,18-,19+,21+/m1/s1
InChIKeyAXROAUMWRUGWDE-XZJJRQKUSA-N
MW366.55 g/mol
LogP2.82
Rot. Bonds5

About 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide

2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide (PubChem CID 134787193) has the molecular formula C21H38N2O3 and a molecular weight of 366.55 g/mol. Its IUPAC name is 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide
PubChem CID134787193
Molecular FormulaC21H38N2O3
Molecular Weight366.55 g/mol
Exact Mass366.29
IUPAC Name2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(C)=O)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C21H38N2O3/c1-7-23(8-2)20(26)13(3)16-9-11-21(6)12-10-17(22-15(5)24)14(4)18(21)19(16)25/h13-14,16-19,25H,7-12H2,1-6H3,(H,22,24)/t13?,14-,16+,17+,18-,19+,21+/m1/s1
InChIKeyAXROAUMWRUGWDE-XZJJRQKUSA-N
XLogP2.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide?
The IUPAC name of 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide (CID 134787193) is 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide.
What is the SMILES notation for 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide?
The canonical SMILES for 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)C(C)[C@@H]1CC[C@@]2(C)CC[C@H](NC(C)=O)[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide?
The InChIKey is AXROAUMWRUGWDE-XZJJRQKUSA-N. The full InChI is InChI=1S/C21H38N2O3/c1-7-23(8-2)20(26)13(3)16-9-11-21(6)12-10-17(22-15(5)24)14(4)18(21)19(16)25/h13-14,16-19,25H,7-12H2,1-6H3,(H,22,24)/t13?,14-,16+,17+,18-,19+,21+/m1/s1.
What are the key properties of 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide?
2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide has a molecular weight of 366.55 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,4aS,7S,8S,8aS)-7-acetamido-1-hydroxy-4a,8-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 134787193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).