[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate

C21H25NO4 — CID 46619200

IUPAC[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C21H25NO4/c1-13(2)25-18-10-8-17(9-11-18)21(24)26-16(5)20(23)22-19-12-14(3)6-7-15(19)4/h6-13,16H,1-5H3,(H,22,23)
InChIKeyBNUUSUBMZUGQGR-UHFFFAOYSA-N
MW355.43 g/mol
LogP4.27
Rot. Bonds6

About [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate (PubChem CID 46619200) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
PubChem CID46619200
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
SMILESCc1ccc(C)c(NC(=O)C(C)OC(=O)c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C21H25NO4/c1-13(2)25-18-10-8-17(9-11-18)21(24)26-16(5)20(23)22-19-12-14(3)6-7-15(19)4/h6-13,16H,1-5H3,(H,22,23)
InChIKeyBNUUSUBMZUGQGR-UHFFFAOYSA-N
XLogP4.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
CID 51934673
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267830
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383782
(2R)-N-(2,5-dimethylphenyl)-2-(4-methoxyphenoxy)propanamide
CID 719385
(2S)-2-(4-bromophenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 7376118
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310033
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382220
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193006
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23915988
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 41293384
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23887995

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate?
The IUPAC name of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate (CID 46619200) is [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate.
What is the SMILES notation for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate?
The canonical SMILES for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate is Cc1ccc(C)c(NC(=O)C(C)OC(=O)c2ccc(OC(C)C)cc2)c1.
What is the InChIKey of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate?
The InChIKey is BNUUSUBMZUGQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13(2)25-18-10-8-17(9-11-18)21(24)26-16(5)20(23)22-19-12-14(3)6-7-15(19)4/h6-13,16H,1-5H3,(H,22,23).
What are the key properties of [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate?
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate has a molecular weight of 355.43 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate is sourced from PubChem (CID 46619200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).