[(2S)-2-(2-methoxyethylamino)-2-phenylbutyl] benzoate

C20H25NO3 — CID 141358998

IUPAC[(2S)-2-(2-methoxyethylamino)-2-phenylbutyl] benzoate
SMILESCC[C@](COC(=O)c1ccccc1)(NCCOC)c1ccccc1
InChIInChI=1S/C20H25NO3/c1-3-20(21-14-15-23-2,18-12-8-5-9-13-18)16-24-19(22)17-10-6-4-7-11-17/h4-13,21H,3,14-16H2,1-2H3/t20-/m1/s1
InChIKeySPNVPWSNPDHHHQ-HXUWFJFHSA-N
MW327.42 g/mol
LogP3.38
Rot. Bonds9

About [(2S)-2-(2-methoxyethylamino)-2-phenylbutyl] benzoate

[(2S)-2-(2-methoxyethylamino)-2-phenylbutyl] benzoate (PubChem CID 141358998) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is [(2S)-2-(2-methoxyethylamino)-2-phenylbutyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-(2-methoxyethylamino)-2-phenylbutyl] benzoate
PubChem CID141358998
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name[(2S)-2-(2-methoxyethylamino)-2-phenylbutyl] benzoate
SMILESCC[C@](COC(=O)c1ccccc1)(NCCOC)c1ccccc1
InChIInChI=1S/C20H25NO3/c1-3-20(21-14-15-23-2,18-12-8-5-9-13-18)16-24-19(22)17-10-6-4-7-11-17/h4-13,21H,3,14-16H2,1-2H3/t20-/m1/s1
InChIKeySPNVPWSNPDHHHQ-HXUWFJFHSA-N
XLogP3.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;2-methoxyethyl benzoate
CID 174560204
[(2R)-2-(methylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate;hydrochloride
CID 175674676
2-(2-methoxyethylamino)-2-phenylpentanamide
CID 55084877
methyl 2-(2-methoxyethylamino)-2-phenylpropanoate
CID 62541706
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
[(2S)-2-benzamido-2-(hydroxymethyl)butyl] benzoate
CID 24865317
2-methoxyethoxymethyl benzoate
CID 11275823
CID 172688243
CID 172688243
2,2,2-trihydroxyethyl benzoate
CID 150026963
[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate
CID 21302052
3-(ethylamino)-4-methoxy-3-phenylbutanamide
CID 103466305

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2-methoxyethylamino)-2-phenylbutyl] benzoate?
The IUPAC name of [(2S)-2-(2-methoxyethylamino)-2-phenylbutyl] benzoate (CID 141358998) is [(2S)-2-(2-methoxyethylamino)-2-phenylbutyl] benzoate.
What is the SMILES notation for [(2S)-2-(2-methoxyethylamino)-2-phenylbutyl] benzoate?
The canonical SMILES for [(2S)-2-(2-methoxyethylamino)-2-phenylbutyl] benzoate is CC[C@](COC(=O)c1ccccc1)(NCCOC)c1ccccc1.
What is the InChIKey of [(2S)-2-(2-methoxyethylamino)-2-phenylbutyl] benzoate?
The InChIKey is SPNVPWSNPDHHHQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H25NO3/c1-3-20(21-14-15-23-2,18-12-8-5-9-13-18)16-24-19(22)17-10-6-4-7-11-17/h4-13,21H,3,14-16H2,1-2H3/t20-/m1/s1.
What are the key properties of [(2S)-2-(2-methoxyethylamino)-2-phenylbutyl] benzoate?
[(2S)-2-(2-methoxyethylamino)-2-phenylbutyl] benzoate has a molecular weight of 327.42 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2-methoxyethylamino)-2-phenylbutyl] benzoate is sourced from PubChem (CID 141358998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).