N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide

C24H38N2O2 — CID 134700087

IUPACN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide
SMILESCCOc1ccc(CCCC(=O)N(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)cc1C
InChIInChI=1S/C24H38N2O2/c1-6-28-23-11-10-18(12-17(23)2)8-7-9-24(27)26(5)22-15-19-13-21(25(3)4)14-20(19)16-22/h10-12,19-22H,6-9,13-16H2,1-5H3/t19-,20+,21?,22?
InChIKeyFGFXDWNBYLCNQV-FDRBHKFBSA-N
MW386.58 g/mol
LogP4.29
Rot. Bonds8

About N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide (PubChem CID 134700087) has the molecular formula C24H38N2O2 and a molecular weight of 386.58 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide
PubChem CID134700087
Molecular FormulaC24H38N2O2
Molecular Weight386.58 g/mol
Exact Mass386.29
IUPAC NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide
SMILESCCOc1ccc(CCCC(=O)N(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)cc1C
InChIInChI=1S/C24H38N2O2/c1-6-28-23-11-10-18(12-17(23)2)8-7-9-24(27)26(5)22-15-19-13-21(25(3)4)14-20(19)16-22/h10-12,19-22H,6-9,13-16H2,1-5H3/t19-,20+,21?,22?
InChIKeyFGFXDWNBYLCNQV-FDRBHKFBSA-N
XLogP4.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide 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

2-[4-(4-ethoxy-3-methylphenyl)butanoyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]acetic acid
CID 137338005
4-[2-(4-ethoxy-3-methylphenyl)ethyl-methylamino]butan-2-one
CID 115236050
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-chlorophenyl)-N-methylpropanamide
CID 134704943
1-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-4-(4-ethoxy-3-methylphenyl)butan-1-one
CID 135106390
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,4-difluorophenoxy)-N-methylacetamide
CID 134706613
4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanamide
CID 46982979
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide
CID 134703703
2-(4-ethoxy-3-methylphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115259024
4-(4-ethoxy-3-methylphenyl)-1-[4-(2H-tetrazol-5-yl)piperidin-1-yl]butan-1-one
CID 46991069
N-[(4-ethoxy-3-methylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139170
2-[4-(2-aminoethyl)-2-ethoxyphenoxy]-N-cyclopropyl-N-methylacetamide
CID 61489590
3-(4-ethoxy-3-methylphenyl)-N-methylpropan-1-amine
CID 95439947

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide?
The IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide (CID 134700087) is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide.
What is the SMILES notation for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide?
The canonical SMILES for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide is CCOc1ccc(CCCC(=O)N(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)cc1C.
What is the InChIKey of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide?
The InChIKey is FGFXDWNBYLCNQV-FDRBHKFBSA-N. The full InChI is InChI=1S/C24H38N2O2/c1-6-28-23-11-10-18(12-17(23)2)8-7-9-24(27)26(5)22-15-19-13-21(25(3)4)14-20(19)16-22/h10-12,19-22H,6-9,13-16H2,1-5H3/t19-,20+,21?,22?.
What are the key properties of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide?
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide has a molecular weight of 386.58 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide is sourced from PubChem (CID 134700087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).