N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-hydroxyphenyl)-N-methylpropanamide

C20H30N2O2 — CID 134706575

IUPACN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-hydroxyphenyl)-N-methylpropanamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)CCc3ccc(O)cc3)C[C@@H]2C1
InChIInChI=1S/C20H30N2O2/c1-21(2)17-10-15-12-18(13-16(15)11-17)22(3)20(24)9-6-14-4-7-19(23)8-5-14/h4-5,7-8,15-18,23H,6,9-13H2,1-3H3/t15-,16+,17?,18?
InChIKeyUEIXANVOAPTWJZ-OQSMONGASA-N
MW330.47 g/mol
LogP2.90
Rot. Bonds5

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

N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-hydroxyphenyl)-N-methylpropanamide (PubChem CID 134706575) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-hydroxyphenyl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-hydroxyphenyl)-N-methylpropanamide
PubChem CID134706575
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC NameN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-hydroxyphenyl)-N-methylpropanamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)CCc3ccc(O)cc3)C[C@@H]2C1
InChIInChI=1S/C20H30N2O2/c1-21(2)17-10-15-12-18(13-16(15)11-17)22(3)20(24)9-6-14-4-7-19(23)8-5-14/h4-5,7-8,15-18,23H,6,9-13H2,1-3H3/t15-,16+,17?,18?
InChIKeyUEIXANVOAPTWJZ-OQSMONGASA-N
XLogP2.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-thiophen-3-ylpropanamide
CID 134703703
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-5-phenylpentanamide
CID 164696529
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-chlorophenyl)-N-methylpropanamide
CID 134704943
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-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide
CID 134700087
1-[4-(dimethylamino)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 110483853
N-methyl-3-phenyl-N-(3-phenylcyclobutyl)propanamide
CID 166696391
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(benzenesulfonyl)-N-methylpropanamide
CID 134714538
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-[benzyl(methyl)amino]-N-methylacetamide
CID 135120037
N-[4-[2-[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-2-oxoethyl]phenyl]cyclopropanecarboxamide
CID 134699293
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide
CID 134711911
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,4-difluorophenoxy)-N-methylacetamide
CID 134706613

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-hydroxyphenyl)-N-methylpropanamide?
The IUPAC name of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-hydroxyphenyl)-N-methylpropanamide (CID 134706575) is N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-hydroxyphenyl)-N-methylpropanamide.
What is the SMILES notation for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-hydroxyphenyl)-N-methylpropanamide?
The canonical SMILES for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-hydroxyphenyl)-N-methylpropanamide is CN(C)C1C[C@@H]2CC(N(C)C(=O)CCc3ccc(O)cc3)C[C@@H]2C1.
What is the InChIKey of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-hydroxyphenyl)-N-methylpropanamide?
The InChIKey is UEIXANVOAPTWJZ-OQSMONGASA-N. The full InChI is InChI=1S/C20H30N2O2/c1-21(2)17-10-15-12-18(13-16(15)11-17)22(3)20(24)9-6-14-4-7-19(23)8-5-14/h4-5,7-8,15-18,23H,6,9-13H2,1-3H3/t15-,16+,17?,18?.
What are the key properties of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-hydroxyphenyl)-N-methylpropanamide?
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-hydroxyphenyl)-N-methylpropanamide has a molecular weight of 330.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-hydroxyphenyl)-N-methylpropanamide is sourced from PubChem (CID 134706575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).