N-[1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide

C20H27Cl3N2O3 — CID 3375216

IUPACN-[1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(OCC2CCCN3CCCCC23)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H27Cl3N2O3/c1-27-16-9-7-14(8-10-16)18(26)24-19(20(21,22)23)28-13-15-5-4-12-25-11-3-2-6-17(15)25/h7-10,15,17,19H,2-6,11-13H2,1H3,(H,24,26)
InChIKeyATPAPKBRPPCFQM-UHFFFAOYSA-N
MW449.81 g/mol
LogP4.40
Rot. Bonds6

About N-[1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide

N-[1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide (PubChem CID 3375216) has the molecular formula C20H27Cl3N2O3 and a molecular weight of 449.81 g/mol. Its IUPAC name is N-[1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide
PubChem CID3375216
Molecular FormulaC20H27Cl3N2O3
Molecular Weight449.81 g/mol
Exact Mass448.11
IUPAC NameN-[1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(OCC2CCCN3CCCCC23)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H27Cl3N2O3/c1-27-16-9-7-14(8-10-16)18(26)24-19(20(21,22)23)28-13-15-5-4-12-25-11-3-2-6-17(15)25/h7-10,15,17,19H,2-6,11-13H2,1H3,(H,24,26)
InChIKeyATPAPKBRPPCFQM-UHFFFAOYSA-N
XLogP4.40
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.81
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-methylbenzamide
CID 26917573
N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide
CID 26917539
N-[(1R)-1-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-3-[hydroxy(oxido)amino]benzamide
CID 163149716
N-[(1R)-1-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide
CID 26917674
N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-naphthalen-1-ylacetamide
CID 7000863
4-methoxy-N-[(1S)-1,2,2,2-tetrachloroethyl]benzamide
CID 51602914
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate
CID 11894603
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-benzamidoacetate
CID 673400
N-[4-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)phenyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 76607531
N-[(1R)-1-(4-bromophenoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide
CID 1243183
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)propanoate
CID 10906753
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-[(4-methylbenzoyl)amino]benzoate
CID 23889763

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide?
The IUPAC name of N-[1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide (CID 3375216) is N-[1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide?
The canonical SMILES for N-[1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(OCC2CCCN3CCCCC23)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of N-[1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide?
The InChIKey is ATPAPKBRPPCFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl3N2O3/c1-27-16-9-7-14(8-10-16)18(26)24-19(20(21,22)23)28-13-15-5-4-12-25-11-3-2-6-17(15)25/h7-10,15,17,19H,2-6,11-13H2,1H3,(H,24,26).
What are the key properties of N-[1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide?
N-[1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide has a molecular weight of 449.81 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethoxy)-2,2,2-trichloroethyl]-4-methoxybenzamide is sourced from PubChem (CID 3375216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).