ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate

C21H25NO4 — CID 94019557

IUPACethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@@H](CC)Oc2ccc(C)c(C)c2)c1
InChIInChI=1S/C21H25NO4/c1-5-19(26-18-11-10-14(3)15(4)12-18)20(23)22-17-9-7-8-16(13-17)21(24)25-6-2/h7-13,19H,5-6H2,1-4H3,(H,22,23)/t19-/m1/s1
InChIKeyHXFMEMJLCJNFHV-LJQANCHMSA-N
MW355.43 g/mol
LogP4.28
Rot. Bonds7

About ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate

ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate (PubChem CID 94019557) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
PubChem CID94019557
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@@H](CC)Oc2ccc(C)c(C)c2)c1
InChIInChI=1S/C21H25NO4/c1-5-19(26-18-11-10-14(3)15(4)12-18)20(23)22-17-9-7-8-16(13-17)21(24)25-6-2/h7-13,19H,5-6H2,1-4H3,(H,22,23)/t19-/m1/s1
InChIKeyHXFMEMJLCJNFHV-LJQANCHMSA-N
XLogP4.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
CID 94026950
3-[2-(3,4-dimethylphenoxy)butanoylamino]benzamide
CID 53284317
ethyl 3-[2-(4-methylphenoxy)butanoylamino]benzoate
CID 132652172
N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 46763093
2-(3,4-dimethylphenoxy)-N-(3-propan-2-yloxyphenyl)butanamide
CID 43905698
methyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate
CID 53289013
N-(3-acetylphenyl)-2-(4-methylphenoxy)butanamide
CID 4949978
(2S)-2-(3,4-dimethylphenoxy)-N-naphthalen-2-ylbutanamide
CID 28636461
butyl 4-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
CID 92676627
(2S)-2-(3,4-dimethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 99131438
2-(3,4-dimethylphenoxy)-N-(3,5-dimethylphenyl)butanamide
CID 53284429
ethyl 3-(2-methylpropanoylamino)benzoate
CID 836905

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate (CID 94019557) is ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)[C@@H](CC)Oc2ccc(C)c(C)c2)c1.
What is the InChIKey of ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate?
The InChIKey is HXFMEMJLCJNFHV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25NO4/c1-5-19(26-18-11-10-14(3)15(4)12-18)20(23)22-17-9-7-8-16(13-17)21(24)25-6-2/h7-13,19H,5-6H2,1-4H3,(H,22,23)/t19-/m1/s1.
What are the key properties of ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate?
ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate has a molecular weight of 355.43 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate is sourced from PubChem (CID 94019557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).