1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate

C45H58N4O4 — CID 159676852

IUPAC1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C(=O)OC(=O)C([2H])([2H])C([2H])([2H])[2H].[2H]c1c([2H])c([2H])c(N(C(=O)C([2H])([2H])C([2H])([2H])[2H])C2([2H])C([2H])([2H])C([2H])([2H])N(Cc3ccccc3)C([2H])([2H])C2([2H])[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(NC2([2H])C([2H])([2H])C([2H])([2H])N(Cc3ccccc3)C([2H])([2H])C2([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C21H26N2O.C18H22N2.C6H10O3/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18;1-3-7-16(8-4-1)15-20-13-11-18(12-14-20)19-17-9-5-2-6-10-17;1-3-5(7)9-6(8)4-2/h3-12,20H,2,13-17H2,1H3;1-10,18-19H,11-15H2;3-4H2,1-2H3/i1D3,2D2,4D,7D,8D,11D,12D,13D2,14D2,15D2,16D2,20D;2D,5D,6D,9D,10D,11D2,12D2,13D2,14D2,18D;1D3,2D3,3D2,4D2
InChIKeyMURZDBQFBBLEDA-DANKWBRESA-N
MW762.25 g/mol
LogP8.73
Rot. Bonds14

About 1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate

1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate (PubChem CID 159676852) has the molecular formula C45H58N4O4 and a molecular weight of 762.25 g/mol. Its IUPAC name is 1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate.

Molecular Properties

Compound Name1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate
PubChem CID159676852
Molecular FormulaC45H58N4O4
Molecular Weight762.25 g/mol
Exact Mass761.72
IUPAC Name1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate
SMILES[2H]C([2H])([2H])C([2H])([2H])C(=O)OC(=O)C([2H])([2H])C([2H])([2H])[2H].[2H]c1c([2H])c([2H])c(N(C(=O)C([2H])([2H])C([2H])([2H])[2H])C2([2H])C([2H])([2H])C([2H])([2H])N(Cc3ccccc3)C([2H])([2H])C2([2H])[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(NC2([2H])C([2H])([2H])C([2H])([2H])N(Cc3ccccc3)C([2H])([2H])C2([2H])[2H])c([2H])c1[2H]
InChIInChI=1S/C21H26N2O.C18H22N2.C6H10O3/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18;1-3-7-16(8-4-1)15-20-13-11-18(12-14-20)19-17-9-5-2-6-10-17;1-3-5(7)9-6(8)4-2/h3-12,20H,2,13-17H2,1H3;1-10,18-19H,11-15H2;3-4H2,1-2H3/i1D3,2D2,4D,7D,8D,11D,12D,13D2,14D2,15D2,16D2,20D;2D,5D,6D,9D,10D,11D2,12D2,13D2,14D2,18D;1D3,2D3,3D2,4D2
InChIKeyMURZDBQFBBLEDA-DANKWBRESA-N
XLogP8.73
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.25
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate with MolForge

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Related Compounds

1-(2-chloro-1,1,2,2-tetradeuterioethyl)-2,3,4,5,6-pentadeuteriobenzene;2,2,3,3,3-pentadeuterio-N-(2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide
CID 159149683
2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 89108270
2,2,3,3,3-pentadeuterio-N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide
CID 45107633
2,2,3,3,3-pentadeuterio-N-[1-(2,2-dideuterio-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 59152705
[1-benzyl-2,2,3,3,5,5,6,6-octadeuterio-4-(2,3,4,5,6-pentadeuterioanilino)piperidin-4-yl]-dideuteriomethanol
CID 59152791
methyl 1-benzyl-4-(2,3,4,5,6-pentadeuterioanilino)piperidine-4-carboxylate
CID 171395102
2-(4-benzylpiperazin-1-yl)-N-methyl-N-phenylacetamide
CID 44768291
4-benzylpiperazine-1-carboxylic acid;4-(methylamino)phenol;hydrochloride
CID 172859519
methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
4-benzyl-N-[4-(dimethylamino)phenyl]piperazine-1-carboxamide
CID 108894755
(1-benzyl-4-methylpyrrolidin-3-yl)-(4-methoxypiperazin-1-yl)methanone
CID 166256709

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate?
The IUPAC name of 1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate (CID 159676852) is 1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate.
What is the SMILES notation for 1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate?
The canonical SMILES for 1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate is [2H]C([2H])([2H])C([2H])([2H])C(=O)OC(=O)C([2H])([2H])C([2H])([2H])[2H].[2H]c1c([2H])c([2H])c(N(C(=O)C([2H])([2H])C([2H])([2H])[2H])C2([2H])C([2H])([2H])C([2H])([2H])N(Cc3ccccc3)C([2H])([2H])C2([2H])[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(NC2([2H])C([2H])([2H])C([2H])([2H])N(Cc3ccccc3)C([2H])([2H])C2([2H])[2H])c([2H])c1[2H].
What is the InChIKey of 1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate?
The InChIKey is MURZDBQFBBLEDA-DANKWBRESA-N. The full InChI is InChI=1S/C21H26N2O.C18H22N2.C6H10O3/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18;1-3-7-16(8-4-1)15-20-13-11-18(12-14-20)19-17-9-5-2-6-10-17;1-3-5(7)9-6(8)4-2/h3-12,20H,2,13-17H2,1H3;1-10,18-19H,11-15H2;3-4H2,1-2H3/i1D3,2D2,4D,7D,8D,11D,12D,13D2,14D2,15D2,16D2,20D;2D,5D,6D,9D,10D,11D2,12D2,13D2,14D2,18D;1D3,2D3,3D2,4D2.
What are the key properties of 1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate?
1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate has a molecular weight of 762.25 g/mol, XLogP of 8.73, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)piperidin-4-amine;N-(1-benzyl-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-2,2,3,3,3-pentadeuterio-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuteriopropanoyl 2,2,3,3,3-pentadeuteriopropanoate is sourced from PubChem (CID 159676852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).