amino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate

C19H22N2O4 — CID 163662061

IUPACamino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCc1cc(OCC(=O)Nc2cccc(C(=O)ON)c2)ccc1C(C)C
InChIInChI=1S/C19H22N2O4/c1-12(2)17-8-7-16(9-13(17)3)24-11-18(22)21-15-6-4-5-14(10-15)19(23)25-20/h4-10,12H,11,20H2,1-3H3,(H,21,22)
InChIKeyWBZGZHJAYSPPHS-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.17
Rot. Bonds6

About amino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate

amino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate (PubChem CID 163662061) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is amino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Nameamino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
PubChem CID163662061
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameamino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCc1cc(OCC(=O)Nc2cccc(C(=O)ON)c2)ccc1C(C)C
InChIInChI=1S/C19H22N2O4/c1-12(2)17-8-7-16(9-13(17)3)24-11-18(22)21-15-6-4-5-14(10-15)19(23)25-20/h4-10,12H,11,20H2,1-3H3,(H,21,22)
InChIKeyWBZGZHJAYSPPHS-UHFFFAOYSA-N
XLogP3.17
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 730025
N-(3-methylphenyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 729999
propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 2072273
methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 2072267
butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19237131
ethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 17066452
2-chloro-5-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid
CID 10406316
methyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 4787643
hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 19172754
3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzamide
CID 16618761
1-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylthiourea
CID 3303473
2-(3-methyl-4-propan-2-ylphenoxy)-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 26728522

Frequently Asked Questions

What is the IUPAC name of amino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate?
The IUPAC name of amino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate (CID 163662061) is amino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for amino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for amino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate is Cc1cc(OCC(=O)Nc2cccc(C(=O)ON)c2)ccc1C(C)C.
What is the InChIKey of amino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate?
The InChIKey is WBZGZHJAYSPPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-12(2)17-8-7-16(9-13(17)3)24-11-18(22)21-15-6-4-5-14(10-15)19(23)25-20/h4-10,12H,11,20H2,1-3H3,(H,21,22).
What are the key properties of amino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate?
amino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate has a molecular weight of 342.40 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 163662061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).