N-phenyl-N-[1-[1,1,2,2-tetradeuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]propanamide

C20H30N6O3 — CID 44621641

IUPACN-phenyl-N-[1-[1,1,2,2-tetradeuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]propanamide
SMILES[2H]C([2H])([2H])OC1(N(C(=O)CC)c2ccccc2)CCN(C([2H])([2H])C([2H])([2H])n2nnn(CC)c2=O)CC1
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/i3D3,15D2,16D2
InChIKeyZKZHWTFPVIUOSK-CSHIUSJBSA-N
MW409.54 g/mol
LogP1.34
Rot. Bonds9

About N-phenyl-N-[1-[1,1,2,2-tetradeuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]propanamide

N-phenyl-N-[1-[1,1,2,2-tetradeuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]propanamide (PubChem CID 44621641) has the molecular formula C20H30N6O3 and a molecular weight of 409.54 g/mol. Its IUPAC name is N-phenyl-N-[1-[1,1,2,2-tetradeuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-phenyl-N-[1-[1,1,2,2-tetradeuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]propanamide
PubChem CID44621641
Molecular FormulaC20H30N6O3
Molecular Weight409.54 g/mol
Exact Mass409.28
IUPAC NameN-phenyl-N-[1-[1,1,2,2-tetradeuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]propanamide
SMILES[2H]C([2H])([2H])OC1(N(C(=O)CC)c2ccccc2)CCN(C([2H])([2H])C([2H])([2H])n2nnn(CC)c2=O)CC1
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/i3D3,15D2,16D2
InChIKeyZKZHWTFPVIUOSK-CSHIUSJBSA-N
XLogP1.34
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
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-phenyl-N-[1-[1,1,2,2-tetradeuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]propanamide?
The IUPAC name of N-phenyl-N-[1-[1,1,2,2-tetradeuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]propanamide (CID 44621641) is N-phenyl-N-[1-[1,1,2,2-tetradeuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]propanamide.
What is the SMILES notation for N-phenyl-N-[1-[1,1,2,2-tetradeuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]propanamide?
The canonical SMILES for N-phenyl-N-[1-[1,1,2,2-tetradeuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]propanamide is [2H]C([2H])([2H])OC1(N(C(=O)CC)c2ccccc2)CCN(C([2H])([2H])C([2H])([2H])n2nnn(CC)c2=O)CC1.
What is the InChIKey of N-phenyl-N-[1-[1,1,2,2-tetradeuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]propanamide?
The InChIKey is ZKZHWTFPVIUOSK-CSHIUSJBSA-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/i3D3,15D2,16D2.
What are the key properties of N-phenyl-N-[1-[1,1,2,2-tetradeuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]propanamide?
N-phenyl-N-[1-[1,1,2,2-tetradeuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]propanamide has a molecular weight of 409.54 g/mol, XLogP of 1.34, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[1-[1,1,2,2-tetradeuterio-2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(trideuteriomethoxy)piperidin-4-yl]propanamide is sourced from PubChem (CID 44621641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).