[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate

C22H25NO5 — CID 46626710

IUPAC[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)c2ccc(NC(=O)C(C)C)cc2)ccc1C
InChIInChI=1S/C22H25NO5/c1-13(2)21(25)23-18-10-8-16(9-11-18)20(24)15(4)28-22(26)17-7-6-14(3)19(12-17)27-5/h6-13,15H,1-5H3,(H,23,25)
InChIKeyWMXQQUZJIKXTDJ-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.03
Rot. Bonds7

About [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate

[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate (PubChem CID 46626710) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate.

Molecular Properties

Compound Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
PubChem CID46626710
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OC(C)C(=O)c2ccc(NC(=O)C(C)C)cc2)ccc1C
InChIInChI=1S/C22H25NO5/c1-13(2)21(25)23-18-10-8-16(9-11-18)20(24)15(4)28-22(26)17-7-6-14(3)19(12-17)27-5/h6-13,15H,1-5H3,(H,23,25)
InChIKeyWMXQQUZJIKXTDJ-UHFFFAOYSA-N
XLogP4.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619432
[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619428
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 46626776
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 2563278
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55365891
[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 9455625
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55998902
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 40674484
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate
CID 46812053
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7793879

Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate?
The IUPAC name of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate (CID 46626710) is [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate.
What is the SMILES notation for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate?
The canonical SMILES for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate is COc1cc(C(=O)OC(C)C(=O)c2ccc(NC(=O)C(C)C)cc2)ccc1C.
What is the InChIKey of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate?
The InChIKey is WMXQQUZJIKXTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-13(2)21(25)23-18-10-8-16(9-11-18)20(24)15(4)28-22(26)17-7-6-14(3)19(12-17)27-5/h6-13,15H,1-5H3,(H,23,25).
What are the key properties of [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate?
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate has a molecular weight of 383.44 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate is sourced from PubChem (CID 46626710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).