(3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate

C18H19NO4 — CID 110670431

IUPAC(3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate
SMILESCc1ccc(OCC(=O)NCC(=O)Oc2cccc(C)c2)cc1
InChIInChI=1S/C18H19NO4/c1-13-6-8-15(9-7-13)22-12-17(20)19-11-18(21)23-16-5-3-4-14(2)10-16/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyMXTDQMQOAYBLMT-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.40
Rot. Bonds6

About (3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate

(3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate (PubChem CID 110670431) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate.

Molecular Properties

Compound Name(3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate
PubChem CID110670431
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate
SMILESCc1ccc(OCC(=O)NCC(=O)Oc2cccc(C)c2)cc1
InChIInChI=1S/C18H19NO4/c1-13-6-8-15(9-7-13)22-12-17(20)19-11-18(21)23-16-5-3-4-14(2)10-16/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyMXTDQMQOAYBLMT-UHFFFAOYSA-N
XLogP2.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl)methyl 2-[(2-phenoxyacetyl)amino]acetate
CID 42979993
(3-methylphenyl) 2-(2,2-dimethylpropanoylamino)acetate
CID 110670400
(3-methylphenyl) 2-[3-(4-fluorophenyl)propanoylamino]acetate
CID 110670442
N-(2-chloroprop-2-enyl)-2-(4-methylphenoxy)acetamide
CID 115636840
N-[2-(4-methoxyphenoxy)ethyl]-2-(3-methylphenoxy)acetamide
CID 8935101
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
N-[2-(4-fluorophenyl)-2-oxoethyl]-2-(3-methylphenoxy)acetamide
CID 110661712
N-(3-bromophenyl)-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 113000525
methyl 3-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 28638195
N-(2,5-dimethylphenyl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 9314105
N-(2,3-dimethylphenyl)-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 27808986

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate?
The IUPAC name of (3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate (CID 110670431) is (3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate.
What is the SMILES notation for (3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate?
The canonical SMILES for (3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate is Cc1ccc(OCC(=O)NCC(=O)Oc2cccc(C)c2)cc1.
What is the InChIKey of (3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate?
The InChIKey is MXTDQMQOAYBLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-13-6-8-15(9-7-13)22-12-17(20)19-11-18(21)23-16-5-3-4-14(2)10-16/h3-10H,11-12H2,1-2H3,(H,19,20).
What are the key properties of (3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate?
(3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate has a molecular weight of 313.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2-[[2-(4-methylphenoxy)acetyl]amino]acetate is sourced from PubChem (CID 110670431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).