(N-benzyl-4-hydroxy-3-methoxyanilino) acetate

C16H17NO4 — CID 87717375

IUPAC(N-benzyl-4-hydroxy-3-methoxyanilino) acetate
SMILESCOc1cc(N(Cc2ccccc2)OC(C)=O)ccc1O
InChIInChI=1S/C16H17NO4/c1-12(18)21-17(11-13-6-4-3-5-7-13)14-8-9-15(19)16(10-14)20-2/h3-10,19H,11H2,1-2H3
InChIKeySWQQFFGPUVJWBS-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.89
Rot. Bonds5

About (N-benzyl-4-hydroxy-3-methoxyanilino) acetate

(N-benzyl-4-hydroxy-3-methoxyanilino) acetate (PubChem CID 87717375) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is (N-benzyl-4-hydroxy-3-methoxyanilino) acetate.

Molecular Properties

Compound Name(N-benzyl-4-hydroxy-3-methoxyanilino) acetate
PubChem CID87717375
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name(N-benzyl-4-hydroxy-3-methoxyanilino) acetate
SMILESCOc1cc(N(Cc2ccccc2)OC(C)=O)ccc1O
InChIInChI=1S/C16H17NO4/c1-12(18)21-17(11-13-6-4-3-5-7-13)14-8-9-15(19)16(10-14)20-2/h3-10,19H,11H2,1-2H3
InChIKeySWQQFFGPUVJWBS-UHFFFAOYSA-N
XLogP2.89
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(N-benzylanilino)methyl]-2-methoxyphenol
CID 174576798
(4-hydroxy-3-methoxyphenyl)methyl-phenoxycarbamic acid
CID 88959300
4-[[benzyl(phenyl)hydrazinylidene]methyl]-2-methoxyphenol
CID 4245483
3-benzyl-4-(4-hydroxy-3-methoxyphenyl)butan-2-one
CID 150139580
1-(4-fluorophenyl)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-phenylurea
CID 129012477
[acetyl(benzyl)amino] acetate
CID 131850460
3-phenylpropyl 4-hydroxy-3-methoxybenzoate
CID 11977890
1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 54335344
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
acetic acid;2-methoxybenzene-1,4-diol
CID 70568459
1-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)-3-phenylurea
CID 129012475
(E)-N-benzyl-N-(9H-carbazol-4-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 127025128

Frequently Asked Questions

What is the IUPAC name of (N-benzyl-4-hydroxy-3-methoxyanilino) acetate?
The IUPAC name of (N-benzyl-4-hydroxy-3-methoxyanilino) acetate (CID 87717375) is (N-benzyl-4-hydroxy-3-methoxyanilino) acetate.
What is the SMILES notation for (N-benzyl-4-hydroxy-3-methoxyanilino) acetate?
The canonical SMILES for (N-benzyl-4-hydroxy-3-methoxyanilino) acetate is COc1cc(N(Cc2ccccc2)OC(C)=O)ccc1O.
What is the InChIKey of (N-benzyl-4-hydroxy-3-methoxyanilino) acetate?
The InChIKey is SWQQFFGPUVJWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-12(18)21-17(11-13-6-4-3-5-7-13)14-8-9-15(19)16(10-14)20-2/h3-10,19H,11H2,1-2H3.
What are the key properties of (N-benzyl-4-hydroxy-3-methoxyanilino) acetate?
(N-benzyl-4-hydroxy-3-methoxyanilino) acetate has a molecular weight of 287.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (N-benzyl-4-hydroxy-3-methoxyanilino) acetate is sourced from PubChem (CID 87717375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).