N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-phenylpropanamide

C20H30N6O3 — CID 44621675

IUPACN-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-phenylpropanamide
SMILES[2H]C([2H])(CN1CCC(OC)(N(C(=O)CC)c2ccccc2)CC1)n1nnn(CC)c1=O
InChIInChI=1S/C20H30N6O3/c1-4-18(27)26(17-9-7-6-8-10-17)20(29-3)11-13-23(14-12-20)15-16-25-19(28)24(5-2)21-22-25/h6-10H,4-5,11-16H2,1-3H3/i16D2
InChIKeyZKZHWTFPVIUOSK-BPPAMHLBSA-N
MW404.51 g/mol
LogP1.34
Rot. Bonds8

About N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-phenylpropanamide

N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-phenylpropanamide (PubChem CID 44621675) has the molecular formula C20H30N6O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-phenylpropanamide.

Molecular Properties

Compound NameN-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-phenylpropanamide
PubChem CID44621675
Molecular FormulaC20H30N6O3
Molecular Weight404.51 g/mol
Exact Mass404.25
IUPAC NameN-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-phenylpropanamide
SMILES[2H]C([2H])(CN1CCC(OC)(N(C(=O)CC)c2ccccc2)CC1)n1nnn(CC)c1=O
InChIInChI=1S/C20H30N6O3/c1-4-18(27)26(17-9-7-6-8-10-17)20(29-3)11-13-23(14-12-20)15-16-25-19(28)24(5-2)21-22-25/h6-10H,4-5,11-16H2,1-3H3/i16D2
InChIKeyZKZHWTFPVIUOSK-BPPAMHLBSA-N
XLogP1.34
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-phenylpropanamide?
The IUPAC name of N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-phenylpropanamide (CID 44621675) is N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-phenylpropanamide.
What is the SMILES notation for N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-phenylpropanamide?
The canonical SMILES for N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-phenylpropanamide is [2H]C([2H])(CN1CCC(OC)(N(C(=O)CC)c2ccccc2)CC1)n1nnn(CC)c1=O.
What is the InChIKey of N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-phenylpropanamide?
The InChIKey is ZKZHWTFPVIUOSK-BPPAMHLBSA-N. The full InChI is InChI=1S/C20H30N6O3/c1-4-18(27)26(17-9-7-6-8-10-17)20(29-3)11-13-23(14-12-20)15-16-25-19(28)24(5-2)21-22-25/h6-10H,4-5,11-16H2,1-3H3/i16D2.
What are the key properties of N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-phenylpropanamide?
N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-phenylpropanamide has a molecular weight of 404.51 g/mol, XLogP of 1.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2,2-dideuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-methoxypiperidin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 44621675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).