(4-propan-2-ylphenyl) 2-[(3-methoxybenzoyl)amino]acetate

C19H21NO4 — CID 110671065

IUPAC(4-propan-2-ylphenyl) 2-[(3-methoxybenzoyl)amino]acetate
SMILESCOc1cccc(C(=O)NCC(=O)Oc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C19H21NO4/c1-13(2)14-7-9-16(10-8-14)24-18(21)12-20-19(22)15-5-4-6-17(11-15)23-3/h4-11,13H,12H2,1-3H3,(H,20,22)
InChIKeyDECLFMCVMILSNW-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.15
Rot. Bonds6

About (4-propan-2-ylphenyl) 2-[(3-methoxybenzoyl)amino]acetate

(4-propan-2-ylphenyl) 2-[(3-methoxybenzoyl)amino]acetate (PubChem CID 110671065) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 2-[(3-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 2-[(3-methoxybenzoyl)amino]acetate
PubChem CID110671065
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(4-propan-2-ylphenyl) 2-[(3-methoxybenzoyl)amino]acetate
SMILESCOc1cccc(C(=O)NCC(=O)Oc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C19H21NO4/c1-13(2)14-7-9-16(10-8-14)24-18(21)12-20-19(22)15-5-4-6-17(11-15)23-3/h4-11,13H,12H2,1-3H3,(H,20,22)
InChIKeyDECLFMCVMILSNW-UHFFFAOYSA-N
XLogP3.15
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.15
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

[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882302
2-[[3-(4-propan-2-ylphenoxy)benzoyl]amino]acetic acid
CID 170962981
(4-methoxyphenyl) 2-benzamidoacetate
CID 23275662
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7881991
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7899281
methyl 2-[(4-propan-2-ylbenzoyl)amino]acetate
CID 43404732
phenacyl 2-[(3-methoxybenzoyl)amino]acetate
CID 2165686
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7881831
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 46791507
3-methoxy-N-[2-oxo-2-(2-propan-2-ylanilino)ethyl]benzamide
CID 46756320
3-methoxy-N-[2-oxo-2-(4-propan-2-yloxyanilino)ethyl]benzamide
CID 112999073
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882361

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 2-[(3-methoxybenzoyl)amino]acetate?
The IUPAC name of (4-propan-2-ylphenyl) 2-[(3-methoxybenzoyl)amino]acetate (CID 110671065) is (4-propan-2-ylphenyl) 2-[(3-methoxybenzoyl)amino]acetate.
What is the SMILES notation for (4-propan-2-ylphenyl) 2-[(3-methoxybenzoyl)amino]acetate?
The canonical SMILES for (4-propan-2-ylphenyl) 2-[(3-methoxybenzoyl)amino]acetate is COc1cccc(C(=O)NCC(=O)Oc2ccc(C(C)C)cc2)c1.
What is the InChIKey of (4-propan-2-ylphenyl) 2-[(3-methoxybenzoyl)amino]acetate?
The InChIKey is DECLFMCVMILSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13(2)14-7-9-16(10-8-14)24-18(21)12-20-19(22)15-5-4-6-17(11-15)23-3/h4-11,13H,12H2,1-3H3,(H,20,22).
What are the key properties of (4-propan-2-ylphenyl) 2-[(3-methoxybenzoyl)amino]acetate?
(4-propan-2-ylphenyl) 2-[(3-methoxybenzoyl)amino]acetate has a molecular weight of 327.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 2-[(3-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 110671065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).