N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,2-dimethyl-2-(4-methylphenoxy)propanamide

C22H34N2O2 — CID 134701568

IUPACN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,2-dimethyl-2-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC(C)(C)C(=O)N(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)cc1
InChIInChI=1S/C22H34N2O2/c1-15-7-9-20(10-8-15)26-22(2,3)21(25)24(6)19-13-16-11-18(23(4)5)12-17(16)14-19/h7-10,16-19H,11-14H2,1-6H3/t16-,17+,18?,19?
InChIKeyDBBIQYCTFCRRJN-LPOKXYRGSA-N
MW358.53 g/mol
LogP3.73
Rot. Bonds5

About N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,2-dimethyl-2-(4-methylphenoxy)propanamide

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,2-dimethyl-2-(4-methylphenoxy)propanamide (PubChem CID 134701568) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,2-dimethyl-2-(4-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,2-dimethyl-2-(4-methylphenoxy)propanamide
PubChem CID134701568
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,2-dimethyl-2-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC(C)(C)C(=O)N(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)cc1
InChIInChI=1S/C22H34N2O2/c1-15-7-9-20(10-8-15)26-22(2,3)21(25)24(6)19-13-16-11-18(23(4)5)12-17(16)14-19/h7-10,16-19H,11-14H2,1-6H3/t16-,17+,18?,19?
InChIKeyDBBIQYCTFCRRJN-LPOKXYRGSA-N
XLogP3.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.73
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]-N,2-dimethyl-2-(4-methylphenoxy)propanamide with MolForge

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Related Compounds

N,2-dimethyl-N-(3-methylbutyl)-2-(4-methylphenoxy)propanamide
CID 156877683
N,2-dimethyl-N-(3-methylbutyl)-2-(4-methylphenoxy)propanamide;ethane
CID 156877682
ethane;2-methyl-2-(4-methylphenoxy)propanamide
CID 145199634
propan-2-yl 2-methyl-2-(4-methylphenoxy)propanoate
CID 142223299
2-(4-chlorophenoxy)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-2-methyl-N-(4-methylphenyl)propanamide
CID 20881929
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 134713031
N-cyclopropyl-2-(4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 78813870
N-ethyl-2-(4-fluorophenoxy)-N,2-dimethylpropanamide
CID 86927380
2-(4-chlorophenoxy)-N-(cyclopentylmethyl)-N,2-dimethylpropanamide
CID 60603240
2-(4-tert-butylphenoxy)-2-methyl-N-(4-methylphenyl)propanamide
CID 17314078
N-benzyl-N-cyclopropyl-2-(4-fluorophenoxy)-2-methylpropanamide
CID 78845257
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-[benzyl(methyl)amino]-N-methylacetamide
CID 135120037

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]-N,2-dimethyl-2-(4-methylphenoxy)propanamide?
The IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,2-dimethyl-2-(4-methylphenoxy)propanamide (CID 134701568) is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,2-dimethyl-2-(4-methylphenoxy)propanamide.
What is the SMILES notation for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,2-dimethyl-2-(4-methylphenoxy)propanamide?
The canonical SMILES for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,2-dimethyl-2-(4-methylphenoxy)propanamide is Cc1ccc(OC(C)(C)C(=O)N(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)cc1.
What is the InChIKey of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,2-dimethyl-2-(4-methylphenoxy)propanamide?
The InChIKey is DBBIQYCTFCRRJN-LPOKXYRGSA-N. The full InChI is InChI=1S/C22H34N2O2/c1-15-7-9-20(10-8-15)26-22(2,3)21(25)24(6)19-13-16-11-18(23(4)5)12-17(16)14-19/h7-10,16-19H,11-14H2,1-6H3/t16-,17+,18?,19?.
What are the key properties of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,2-dimethyl-2-(4-methylphenoxy)propanamide?
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N,2-dimethyl-2-(4-methylphenoxy)propanamide has a molecular weight of 358.53 g/mol, XLogP of 3.73, 5 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]-N,2-dimethyl-2-(4-methylphenoxy)propanamide is sourced from PubChem (CID 134701568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).