[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate

C22H27NO5 — CID 55416952

IUPAC[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC(C)C(=O)NCc2ccccc2OC)cc1
InChIInChI=1S/C22H27NO5/c1-4-5-14-27-19-12-10-17(11-13-19)22(25)28-16(2)21(24)23-15-18-8-6-7-9-20(18)26-3/h6-13,16H,4-5,14-15H2,1-3H3,(H,23,24)
InChIKeyZEQFKMQTBHSXOE-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.74
Rot. Bonds10

About [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate

[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate (PubChem CID 55416952) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate.

Molecular Properties

Compound Name[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate
PubChem CID55416952
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC(C)C(=O)NCc2ccccc2OC)cc1
InChIInChI=1S/C22H27NO5/c1-4-5-14-27-19-12-10-17(11-13-19)22(25)28-16(2)21(24)23-15-18-8-6-7-9-20(18)26-3/h6-13,16H,4-5,14-15H2,1-3H3,(H,23,24)
InChIKeyZEQFKMQTBHSXOE-UHFFFAOYSA-N
XLogP3.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.74
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-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382807
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 55421267
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 15978144
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585392
(1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate
CID 5078511
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976164
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)propanoate
CID 55517677
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585400
methyl 4-[4-(2-methoxyphenoxy)butoxy]benzoate
CID 16614189
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 9417711
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 55508690

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate?
The IUPAC name of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate (CID 55416952) is [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate.
What is the SMILES notation for [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate?
The canonical SMILES for [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)OC(C)C(=O)NCc2ccccc2OC)cc1.
What is the InChIKey of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate?
The InChIKey is ZEQFKMQTBHSXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-4-5-14-27-19-12-10-17(11-13-19)22(25)28-16(2)21(24)23-15-18-8-6-7-9-20(18)26-3/h6-13,16H,4-5,14-15H2,1-3H3,(H,23,24).
What are the key properties of [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate?
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate has a molecular weight of 385.46 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-butoxybenzoate is sourced from PubChem (CID 55416952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).