2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide

C27H30N2O3 — CID 94018440

IUPAC2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C27H30N2O3/c1-4-25(32-22-15-14-19(2)20(3)18-22)27(31)29-24-13-9-8-12-23(24)26(30)28-17-16-21-10-6-5-7-11-21/h5-15,18,25H,4,16-17H2,1-3H3,(H,28,30)(H,29,31)/t25-/m0/s1
InChIKeyRAKWUNXURXXOQF-VWLOTQADSA-N
MW430.55 g/mol
LogP5.07
Rot. Bonds9

About 2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide

2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide (PubChem CID 94018440) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide
PubChem CID94018440
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C27H30N2O3/c1-4-25(32-22-15-14-19(2)20(3)18-22)27(31)29-24-13-9-8-12-23(24)26(30)28-17-16-21-10-6-5-7-11-21/h5-15,18,25H,4,16-17H2,1-3H3,(H,28,30)(H,29,31)/t25-/m0/s1
InChIKeyRAKWUNXURXXOQF-VWLOTQADSA-N
XLogP5.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-methoxyethyl)benzamide
CID 92685868
N-butyl-2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzamide
CID 28631856
2-[2-(3,4-dimethylphenoxy)butanoylamino]-N-(2-methylpropyl)benzamide
CID 46778104
2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 94019315
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2S)-2-naphthalen-2-yloxybutanoyl]amino]benzamide
CID 30384438
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(2R)-2-(4-fluorophenoxy)butanoyl]amino]benzamide
CID 92680845
2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide
CID 43905383
2-(2-phenoxypropanoylamino)-N-(2-phenylethyl)benzamide
CID 4939967
2-[2-(4-ethylphenoxy)propanoylamino]-N-(2-phenylethyl)benzamide
CID 4953369
(2S)-N-(2-chlorophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 28633690
2-(3,4-dimethylphenoxy)-N-(2-phenoxyphenyl)butanamide
CID 43876954
(2R)-2-(3,4-dimethylphenoxy)-N-naphthalen-1-ylbutanamide
CID 30379357

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide (CID 94018440) is 2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide is CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1.
What is the InChIKey of 2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide?
The InChIKey is RAKWUNXURXXOQF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-4-25(32-22-15-14-19(2)20(3)18-22)27(31)29-24-13-9-8-12-23(24)26(30)28-17-16-21-10-6-5-7-11-21/h5-15,18,25H,4,16-17H2,1-3H3,(H,28,30)(H,29,31)/t25-/m0/s1.
What are the key properties of 2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide?
2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide has a molecular weight of 430.55 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 94018440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).