propyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate

C21H25NO4 — CID 9297307

IUPACpropyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)[C@@H](C)Oc2c(C)cccc2C)cc1
InChIInChI=1S/C21H25NO4/c1-5-13-25-21(24)17-9-11-18(12-10-17)22-20(23)16(4)26-19-14(2)7-6-8-15(19)3/h6-12,16H,5,13H2,1-4H3,(H,22,23)/t16-/m1/s1
InChIKeyKBWPJNZHZHOHKY-MRXNPFEDSA-N
MW355.43 g/mol
LogP4.28
Rot. Bonds7

About propyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate

propyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate (PubChem CID 9297307) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is propyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate
PubChem CID9297307
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namepropyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)[C@@H](C)Oc2c(C)cccc2C)cc1
InChIInChI=1S/C21H25NO4/c1-5-13-25-21(24)17-9-11-18(12-10-17)22-20(23)16(4)26-19-14(2)7-6-8-15(19)3/h6-12,16H,5,13H2,1-4H3,(H,22,23)/t16-/m1/s1
InChIKeyKBWPJNZHZHOHKY-MRXNPFEDSA-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

N-[4-[2-(2,6-dimethylphenoxy)propanoylamino]phenyl]butanamide
CID 17202534
propyl 4-[2-[2-[2-(2,6-dimethylphenoxy)propanoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4958742
hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate
CID 53266719
2-(2,6-dimethylphenoxy)-N-(4-heptoxyphenyl)propanamide
CID 4958569
butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 95076819
propyl 4-[2-(methylamino)propanoylamino]benzoate
CID 60718902
propyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate
CID 53266643
(2R)-2-(2,6-dimethylphenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 9297225
butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate
CID 53266872
propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate
CID 4951235
butyl 4-[(2R)-1-anilino-1-oxopropan-2-yl]oxybenzoate
CID 7984457
hexyl 4-(2-phenoxypropanoylamino)benzoate
CID 53265697

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate?
The IUPAC name of propyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate (CID 9297307) is propyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate?
The canonical SMILES for propyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)[C@@H](C)Oc2c(C)cccc2C)cc1.
What is the InChIKey of propyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate?
The InChIKey is KBWPJNZHZHOHKY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25NO4/c1-5-13-25-21(24)17-9-11-18(12-10-17)22-20(23)16(4)26-19-14(2)7-6-8-15(19)3/h6-12,16H,5,13H2,1-4H3,(H,22,23)/t16-/m1/s1.
What are the key properties of propyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate?
propyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]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 propyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 9297307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).