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

C20H29ClN2O — CID 134704943

IUPACN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-chlorophenyl)-N-methylpropanamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)CCc3cccc(Cl)c3)C[C@@H]2C1
InChIInChI=1S/C20H29ClN2O/c1-22(2)18-10-15-12-19(13-16(15)11-18)23(3)20(24)8-7-14-5-4-6-17(21)9-14/h4-6,9,15-16,18-19H,7-8,10-13H2,1-3H3/t15-,16+,18?,19?
InChIKeyWYNOXVBHLRNQPJ-CCZBSFLLSA-N
MW348.92 g/mol
LogP3.85
Rot. Bonds5

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

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-chlorophenyl)-N-methylpropanamide (PubChem CID 134704943) has the molecular formula C20H29ClN2O and a molecular weight of 348.92 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-chlorophenyl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-chlorophenyl)-N-methylpropanamide
PubChem CID134704943
Molecular FormulaC20H29ClN2O
Molecular Weight348.92 g/mol
Exact Mass348.20
IUPAC NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-chlorophenyl)-N-methylpropanamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)CCc3cccc(Cl)c3)C[C@@H]2C1
InChIInChI=1S/C20H29ClN2O/c1-22(2)18-10-15-12-19(13-16(15)11-18)23(3)20(24)8-7-14-5-4-6-17(21)9-14/h4-6,9,15-16,18-19H,7-8,10-13H2,1-3H3/t15-,16+,18?,19?
InChIKeyWYNOXVBHLRNQPJ-CCZBSFLLSA-N
XLogP3.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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]-N-methyl-5-phenylpentanamide
CID 164696529
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-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-3-(3-methylphenyl)propanamide
CID 62366416
N-(azetidin-3-yl)-2-(3-chlorophenyl)-N-methylacetamide
CID 66185680
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-methyl-3-phenyl-N-(3-phenylcyclobutyl)propanamide
CID 166696391
3-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)propanamide
CID 86913073
3-(3-bromophenyl)-N-cyclohexyl-N-methylpropanamide
CID 112760384
3-(3-chlorophenyl)propanoate
CID 6946708
2-(3-chlorophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119554353
3-(3-chlorophenyl)-N,N-dimethylpropanethioamide
CID 162716651

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]-3-(3-chlorophenyl)-N-methylpropanamide?
The IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-chlorophenyl)-N-methylpropanamide (CID 134704943) is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-chlorophenyl)-N-methylpropanamide.
What is the SMILES notation for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-chlorophenyl)-N-methylpropanamide?
The canonical SMILES for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-chlorophenyl)-N-methylpropanamide is CN(C)C1C[C@@H]2CC(N(C)C(=O)CCc3cccc(Cl)c3)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]-3-(3-chlorophenyl)-N-methylpropanamide?
The InChIKey is WYNOXVBHLRNQPJ-CCZBSFLLSA-N. The full InChI is InChI=1S/C20H29ClN2O/c1-22(2)18-10-15-12-19(13-16(15)11-18)23(3)20(24)8-7-14-5-4-6-17(21)9-14/h4-6,9,15-16,18-19H,7-8,10-13H2,1-3H3/t15-,16+,18?,19?.
What are the key properties of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-chlorophenyl)-N-methylpropanamide?
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-chlorophenyl)-N-methylpropanamide has a molecular weight of 348.92 g/mol, XLogP of 3.85, 5 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]-3-(3-chlorophenyl)-N-methylpropanamide is sourced from PubChem (CID 134704943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).