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

C23H29NO4 — CID 92676627

IUPACbutyl 4-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C23H29NO4/c1-5-7-14-27-23(26)18-9-11-19(12-10-18)24-22(25)21(6-2)28-20-13-8-16(3)17(4)15-20/h8-13,15,21H,5-7,14H2,1-4H3,(H,24,25)/t21-/m1/s1
InChIKeyOWXRAGPHTLHKMS-OAQYLSRUSA-N
MW383.49 g/mol
LogP5.06
Rot. Bonds9

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

butyl 4-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate (PubChem CID 92676627) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is butyl 4-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
PubChem CID92676627
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Namebutyl 4-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C23H29NO4/c1-5-7-14-27-23(26)18-9-11-19(12-10-18)24-22(25)21(6-2)28-20-13-8-16(3)17(4)15-20/h8-13,15,21H,5-7,14H2,1-4H3,(H,24,25)/t21-/m1/s1
InChIKeyOWXRAGPHTLHKMS-OAQYLSRUSA-N
XLogP5.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[2-(4-fluorophenoxy)butanoylamino]benzoate
CID 46763449
butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate
CID 28567491
N-(4-butylphenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 43907479
(2S)-2-(3,4-dimethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 99131438
butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate
CID 53266872
ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
CID 94019557
ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate
CID 889850
2-(3,4-dimethylphenoxy)-N-(3,5-dimethylphenyl)butanamide
CID 53284429
(2R)-N-butyl-2-(3,4-dimethylphenoxy)butanamide
CID 92683627
(2S)-N-butyl-2-(3,4-dimethylphenoxy)butanamide
CID 92683628
(2R)-N-(3-chloro-4-methylphenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 94015863
3-[2-(3,4-dimethylphenoxy)butanoylamino]benzamide
CID 53284317

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate?
The IUPAC name of butyl 4-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate (CID 92676627) is butyl 4-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2ccc(C)c(C)c2)cc1.
What is the InChIKey of butyl 4-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate?
The InChIKey is OWXRAGPHTLHKMS-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29NO4/c1-5-7-14-27-23(26)18-9-11-19(12-10-18)24-22(25)21(6-2)28-20-13-8-16(3)17(4)15-20/h8-13,15,21H,5-7,14H2,1-4H3,(H,24,25)/t21-/m1/s1.
What are the key properties of butyl 4-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate?
butyl 4-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate has a molecular weight of 383.49 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate is sourced from PubChem (CID 92676627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).