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

C21H33N3O — CID 135120037

IUPACN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-[benzyl(methyl)amino]-N-methylacetamide
SMILESCN(CC(=O)N(C)C1C[C@H]2CC(N(C)C)C[C@H]2C1)Cc1ccccc1
InChIInChI=1S/C21H33N3O/c1-22(2)19-10-17-12-20(13-18(17)11-19)24(4)21(25)15-23(3)14-16-8-6-5-7-9-16/h5-9,17-20H,10-15H2,1-4H3/t17-,18+,19?,20?
InChIKeySPUVEQJYEISZDM-VCWRXUFXSA-N
MW343.51 g/mol
LogP2.70
Rot. Bonds6

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

N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-[benzyl(methyl)amino]-N-methylacetamide (PubChem CID 135120037) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-[benzyl(methyl)amino]-N-methylacetamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-[benzyl(methyl)amino]-N-methylacetamide
PubChem CID135120037
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC NameN-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-[benzyl(methyl)amino]-N-methylacetamide
SMILESCN(CC(=O)N(C)C1C[C@H]2CC(N(C)C)C[C@H]2C1)Cc1ccccc1
InChIInChI=1S/C21H33N3O/c1-22(2)19-10-17-12-20(13-18(17)11-19)24(4)21(25)15-23(3)14-16-8-6-5-7-9-16/h5-9,17-20H,10-15H2,1-4H3/t17-,18+,19?,20?
InChIKeySPUVEQJYEISZDM-VCWRXUFXSA-N
XLogP2.70
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
CID 163311656
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-(benzenesulfonyl)-N-methylpropanamide
CID 134714538
2-[benzyl(methyl)amino]acetyl chloride
CID 39254606
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-(3-chlorophenyl)-N-methylpropanamide
CID 134704943
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-2-[4-(trifluoromethyl)phenyl]acetamide
CID 134713031
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
2-[benzyl(methyl)amino]-N,N-bis(prop-2-enyl)acetamide
CID 54808897
2-[benzyl(methyl)amino]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 86861731
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]-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]-2-[benzyl(methyl)amino]-N-methylacetamide?
The IUPAC name of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-[benzyl(methyl)amino]-N-methylacetamide (CID 135120037) is N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-[benzyl(methyl)amino]-N-methylacetamide.
What is the SMILES notation for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-[benzyl(methyl)amino]-N-methylacetamide?
The canonical SMILES for N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-[benzyl(methyl)amino]-N-methylacetamide is CN(CC(=O)N(C)C1C[C@H]2CC(N(C)C)C[C@H]2C1)Cc1ccccc1.
What is the InChIKey of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-[benzyl(methyl)amino]-N-methylacetamide?
The InChIKey is SPUVEQJYEISZDM-VCWRXUFXSA-N. The full InChI is InChI=1S/C21H33N3O/c1-22(2)19-10-17-12-20(13-18(17)11-19)24(4)21(25)15-23(3)14-16-8-6-5-7-9-16/h5-9,17-20H,10-15H2,1-4H3/t17-,18+,19?,20?.
What are the key properties of N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-[benzyl(methyl)amino]-N-methylacetamide?
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-[benzyl(methyl)amino]-N-methylacetamide has a molecular weight of 343.51 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 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]-2-[benzyl(methyl)amino]-N-methylacetamide is sourced from PubChem (CID 135120037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).