2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide

C19H28N2O2 — CID 131685427

IUPAC2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
SMILESCc1cccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CC(=O)N(C)C)C2)c1
InChIInChI=1S/C19H28N2O2/c1-14-5-4-6-15(9-14)11-21-8-7-17-16(12-21)13-23-18(17)10-19(22)20(2)3/h4-6,9,16-18H,7-8,10-13H2,1-3H3/t16-,17-,18+/m1/s1
InChIKeyXRBCZSQWZIDWGQ-KURKYZTESA-N
MW316.44 g/mol
LogP2.31
Rot. Bonds4

About 2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide

2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide (PubChem CID 131685427) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
PubChem CID131685427
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
SMILESCc1cccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CC(=O)N(C)C)C2)c1
InChIInChI=1S/C19H28N2O2/c1-14-5-4-6-15(9-14)11-21-8-7-17-16(12-21)13-23-18(17)10-19(22)20(2)3/h4-6,9,16-18H,7-8,10-13H2,1-3H3/t16-,17-,18+/m1/s1
InChIKeyXRBCZSQWZIDWGQ-KURKYZTESA-N
XLogP2.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 131685552
2-[(1R,3aR,7aR)-5-[(4-chloro-3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 97475452
2-[(1R,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155843433
2-[(1R,3aR,7aR)-5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 97475503
2-[(1R,3aR,7aR)-5-[(2-chlorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155843038
2-[(1S,3aR,7aR)-5-[(6-methylpyrazin-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N-benzyl-N-methylacetamide
CID 131685651
2-[methyl-[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 82548262
methyl 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980866
2-[(1S,3aR,7aR)-5-pentan-2-yl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 155875003
2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide
CID 97387658
N-methyl-N-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 154872949
2-[(3aR,6aS)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylacetamide
CID 124807506

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide (CID 131685427) is 2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide is Cc1cccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CC(=O)N(C)C)C2)c1.
What is the InChIKey of 2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide?
The InChIKey is XRBCZSQWZIDWGQ-KURKYZTESA-N. The full InChI is InChI=1S/C19H28N2O2/c1-14-5-4-6-15(9-14)11-21-8-7-17-16(12-21)13-23-18(17)10-19(22)20(2)3/h4-6,9,16-18H,7-8,10-13H2,1-3H3/t16-,17-,18+/m1/s1.
What are the key properties of 2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide?
2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide has a molecular weight of 316.44 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 131685427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).