2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C23H28N2O4 — CID 40746933

IUPAC2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCc1ccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1C
InChIInChI=1S/C23H28N2O4/c1-15-10-11-18(13-16(15)2)29-17(3)22(26)25-21-9-5-4-8-20(21)23(27)24-14-19-7-6-12-28-19/h4-5,8-11,13,17,19H,6-7,12,14H2,1-3H3,(H,24,27)(H,25,26)/t17-,19-/m1/s1
InChIKeyRAQAQQLLCVUNFI-IEBWSBKVSA-N
MW396.49 g/mol
LogP3.62
Rot. Bonds7

About 2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 40746933) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID40746933
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCc1ccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1C
InChIInChI=1S/C23H28N2O4/c1-15-10-11-18(13-16(15)2)29-17(3)22(26)25-21-9-5-4-8-20(21)23(27)24-14-19-7-6-12-28-19/h4-5,8-11,13,17,19H,6-7,12,14H2,1-3H3,(H,24,27)(H,25,26)/t17-,19-/m1/s1
InChIKeyRAQAQQLLCVUNFI-IEBWSBKVSA-N
XLogP3.62
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 30753760
2-[2-(4-bromophenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415608
N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzamide
CID 100532119
2-[[(2S)-2-(2-ethylphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 30380376
N-[[(2S)-oxolan-2-yl]methyl]-2-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzamide
CID 30393276
2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid
CID 154795586
2-[[(2R)-2-chloropropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92660378
2-(2-naphthalen-2-yloxybutanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 46771645
2-[2-(4-fluorophenoxy)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133255501
2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92647201
2-[[(2R)-2-(3-methoxyphenoxy)butanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 28577313
2-[(3-methylbenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378718

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 40746933) is 2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is Cc1ccc(O[C@H](C)C(=O)Nc2ccccc2C(=O)NC[C@H]2CCCO2)cc1C.
What is the InChIKey of 2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is RAQAQQLLCVUNFI-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15-10-11-18(13-16(15)2)29-17(3)22(26)25-21-9-5-4-8-20(21)23(27)24-14-19-7-6-12-28-19/h4-5,8-11,13,17,19H,6-7,12,14H2,1-3H3,(H,24,27)(H,25,26)/t17-,19-/m1/s1.
What are the key properties of 2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 396.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 40746933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).