1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone

C20H25NO3 — CID 68626239

IUPAC1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone
SMILESCOC(OC)[C@H](CCc1ccccc1)Nc1ccccc1C(C)=O
InChIInChI=1S/C20H25NO3/c1-15(22)17-11-7-8-12-18(17)21-19(20(23-2)24-3)14-13-16-9-5-4-6-10-16/h4-12,19-21H,13-14H2,1-3H3/t19-/m0/s1
InChIKeyURCPLQJTGKXYHV-IBGZPJMESA-N
MW327.42 g/mol
LogP3.92
Rot. Bonds9

About 1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone

1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone (PubChem CID 68626239) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone
PubChem CID68626239
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone
SMILESCOC(OC)[C@H](CCc1ccccc1)Nc1ccccc1C(C)=O
InChIInChI=1S/C20H25NO3/c1-15(22)17-11-7-8-12-18(17)21-19(20(23-2)24-3)14-13-16-9-5-4-6-10-16/h4-12,19-21H,13-14H2,1-3H3/t19-/m0/s1
InChIKeyURCPLQJTGKXYHV-IBGZPJMESA-N
XLogP3.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
ethyl 2-(2-acetylanilino)propanoate
CID 67790607
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
propan-2-yl (3S)-3-(dimethoxymethyl)-2-methylidene-5-phenylpentanoate
CID 132938651
1,1-dimethoxy-4-phenylbutan-2-amine
CID 68520793
methyl 2-(2-phenylethyl)benzoate
CID 59701000
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
N-(2-acetylphenyl)-2-propylpentanamide
CID 113329842
methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate
CID 24808744
2-acetamido-3-phenylpropanoic acid;(2R)-1,1-dimethoxy-4-phenylbutan-2-amine
CID 173033445

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone (CID 68626239) is 1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone is COC(OC)[C@H](CCc1ccccc1)Nc1ccccc1C(C)=O.
What is the InChIKey of 1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone?
The InChIKey is URCPLQJTGKXYHV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25NO3/c1-15(22)17-11-7-8-12-18(17)21-19(20(23-2)24-3)14-13-16-9-5-4-6-10-16/h4-12,19-21H,13-14H2,1-3H3/t19-/m0/s1.
What are the key properties of 1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone?
1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone has a molecular weight of 327.42 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S)-1,1-dimethoxy-4-phenylbutan-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 68626239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).