2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone

C20H25NO3 — CID 171379453

IUPAC2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone
SMILES[2H]C([2H])([2H])C(NCC(=O)c1ccc(OCc2ccccc2)c(OC)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C20H25NO3/c1-20(2,3)21-13-17(22)16-10-11-18(19(12-16)23-4)24-14-15-8-6-5-7-9-15/h5-12,21H,13-14H2,1-4H3/i1D3,2D3,3D3
InChIKeyMJCUHMWIDSFEEM-GQALSZNTSA-N
MW336.48 g/mol
LogP3.85
Rot. Bonds7

About 2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone

2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone (PubChem CID 171379453) has the molecular formula C20H25NO3 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone
PubChem CID171379453
Molecular FormulaC20H25NO3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone
SMILES[2H]C([2H])([2H])C(NCC(=O)c1ccc(OCc2ccccc2)c(OC)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C20H25NO3/c1-20(2,3)21-13-17(22)16-10-11-18(19(12-16)23-4)24-14-15-8-6-5-7-9-15/h5-12,21H,13-14H2,1-4H3/i1D3,2D3,3D3
InChIKeyMJCUHMWIDSFEEM-GQALSZNTSA-N
XLogP3.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone with MolForge

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Related Compounds

3,3-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 146168049
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282
3-methoxy-N-phenyl-4-phenylmethoxybenzamide
CID 5161412
1-(3-methoxy-4-phenylmethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4049023
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
3-methoxy-4-phenylmethoxybenzenecarbothioamide
CID 7745260
N-(4-benzoylphenyl)-3-methoxy-4-phenylmethoxybenzamide
CID 139779423
N'-(4-ethoxybenzoyl)-3-methoxy-4-phenylmethoxybenzohydrazide
CID 9492724

Frequently Asked Questions

What is the IUPAC name of 2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone (CID 171379453) is 2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone is [2H]C([2H])([2H])C(NCC(=O)c1ccc(OCc2ccccc2)c(OC)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone?
The InChIKey is MJCUHMWIDSFEEM-GQALSZNTSA-N. The full InChI is InChI=1S/C20H25NO3/c1-20(2,3)21-13-17(22)16-10-11-18(19(12-16)23-4)24-14-15-8-6-5-7-9-15/h5-12,21H,13-14H2,1-4H3/i1D3,2D3,3D3.
What are the key properties of 2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone?
2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone has a molecular weight of 336.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-1-(3-methoxy-4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 171379453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).