[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate

C23H29NO5 — CID 7904130

IUPAC[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C23H29NO5/c1-5-7-14-28-20-13-10-18(15-21(20)27-6-2)23(26)29-17(4)22(25)24-19-11-8-16(3)9-12-19/h8-13,15,17H,5-7,14H2,1-4H3,(H,24,25)/t17-/m0/s1
InChIKeyNCNDKAOELNYCDF-KRWDZBQOSA-N
MW399.49 g/mol
LogP4.76
Rot. Bonds10

About [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate (PubChem CID 7904130) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
PubChem CID7904130
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1OCC
InChIInChI=1S/C23H29NO5/c1-5-7-14-28-20-13-10-18(15-21(20)27-6-2)23(26)29-17(4)22(25)24-19-11-8-16(3)9-12-19/h8-13,15,17H,5-7,14H2,1-4H3,(H,24,25)/t17-/m0/s1
InChIKeyNCNDKAOELNYCDF-KRWDZBQOSA-N
XLogP4.76
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 2395851
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 7852024
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7903241
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 2540833
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 7542290
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211590
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 42972265
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500963
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416046
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416196
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736375
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811489

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate (CID 7904130) is [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C)cc2)cc1OCC.
What is the InChIKey of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is NCNDKAOELNYCDF-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29NO5/c1-5-7-14-28-20-13-10-18(15-21(20)27-6-2)23(26)29-17(4)22(25)24-19-11-8-16(3)9-12-19/h8-13,15,17H,5-7,14H2,1-4H3,(H,24,25)/t17-/m0/s1.
What are the key properties of [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate?
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 399.49 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 7904130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).