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

C22H34N2O — CID 164696529

IUPACN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-5-phenylpentanamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)CCCCc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C22H34N2O/c1-23(2)20-13-18-15-21(16-19(18)14-20)24(3)22(25)12-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,18-21H,7-8,11-16H2,1-3H3/t18-,19+,20?,21?
InChIKeyIOKWHHHPRRYCCU-WHSGIHJSSA-N
MW342.53 g/mol
LogP3.98
Rot. Bonds7

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

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-5-phenylpentanamide (PubChem CID 164696529) has the molecular formula C22H34N2O and a molecular weight of 342.53 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-5-phenylpentanamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-5-phenylpentanamide
PubChem CID164696529
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-5-phenylpentanamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)CCCCc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C22H34N2O/c1-23(2)20-13-18-15-21(16-19(18)14-20)24(3)22(25)12-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,18-21H,7-8,11-16H2,1-3H3/t18-,19+,20?,21?
InChIKeyIOKWHHHPRRYCCU-WHSGIHJSSA-N
XLogP3.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 134706575
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-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-chlorophenyl)-N-methylpropanamide
CID 134704943
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]-4-(4-ethoxy-3-methylphenyl)-N-methylbutanamide
CID 134700087
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-2-[4-(trifluoromethyl)phenyl]acetamide
CID 134713031
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-4-(4-chlorophenyl)-N-methylbutanamide
CID 135106919
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide
CID 134697114
1,9-diphenylnonan-5-one
CID 23467830
N,N-dimethyl-2-oxo-7-phenylheptanamide
CID 123200026

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-methyl-5-phenylpentanamide?
The IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-5-phenylpentanamide (CID 164696529) is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-5-phenylpentanamide.
What is the SMILES notation for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-5-phenylpentanamide?
The canonical SMILES for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-5-phenylpentanamide is CN(C)C1C[C@@H]2CC(N(C)C(=O)CCCCc3ccccc3)C[C@@H]2C1.
What is the InChIKey of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-5-phenylpentanamide?
The InChIKey is IOKWHHHPRRYCCU-WHSGIHJSSA-N. The full InChI is InChI=1S/C22H34N2O/c1-23(2)20-13-18-15-21(16-19(18)14-20)24(3)22(25)12-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,18-21H,7-8,11-16H2,1-3H3/t18-,19+,20?,21?.
What are the key properties of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-5-phenylpentanamide?
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-5-phenylpentanamide has a molecular weight of 342.53 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 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-methyl-5-phenylpentanamide is sourced from PubChem (CID 164696529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).