[3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate

C18H19NO4 — CID 165350406

IUPAC[3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc(O)c(CN(Cc2ccccc2)C(C)=O)c1
InChIInChI=1S/C18H19NO4/c1-13(20)19(11-15-6-4-3-5-7-15)12-16-10-17(23-14(2)21)8-9-18(16)22/h3-10,22H,11-12H2,1-2H3
InChIKeyDUROKETYCAAVLQ-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.87
Rot. Bonds5

About [3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate

[3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate (PubChem CID 165350406) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is [3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate
PubChem CID165350406
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name[3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc(O)c(CN(Cc2ccccc2)C(C)=O)c1
InChIInChI=1S/C18H19NO4/c1-13(20)19(11-15-6-4-3-5-7-15)12-16-10-17(23-14(2)21)8-9-18(16)22/h3-10,22H,11-12H2,1-2H3
InChIKeyDUROKETYCAAVLQ-UHFFFAOYSA-N
XLogP2.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N,N-bis[(2-hydroxyphenyl)methyl]acetamide
CID 88774811
N-[2-[acetyl(benzyl)amino]ethyl]-N-benzylacetamide
CID 562449
(4-hydroxy-3-propylphenyl) acetate
CID 151790700
(6-benzylnaphthalen-2-yl) acetate
CID 132602814
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
(3-tert-butyl-4-hydroxyphenyl) 2-phenylacetate
CID 836845
2-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-benzylacetamide
CID 113163044
N-[(3-hydroxyphenyl)methyl]-N-[(4-hydroxyphenyl)methyl]acetamide
CID 22070464
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
[4-[(dimethylamino)methyl]phenyl] acetate
CID 102268693
N-benzyl-N-phenacylacetamide
CID 10587901
[acetyl(benzyl)amino] acetate
CID 131850460

Frequently Asked Questions

What is the IUPAC name of [3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate?
The IUPAC name of [3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate (CID 165350406) is [3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate.
What is the SMILES notation for [3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate?
The canonical SMILES for [3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate is CC(=O)Oc1ccc(O)c(CN(Cc2ccccc2)C(C)=O)c1.
What is the InChIKey of [3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate?
The InChIKey is DUROKETYCAAVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-13(20)19(11-15-6-4-3-5-7-15)12-16-10-17(23-14(2)21)8-9-18(16)22/h3-10,22H,11-12H2,1-2H3.
What are the key properties of [3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate?
[3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate has a molecular weight of 313.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[acetyl(benzyl)amino]methyl]-4-hydroxyphenyl] acetate is sourced from PubChem (CID 165350406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).