(4-methylphenyl) 5-(benzylamino)-5-oxopentanoate

C19H21NO3 — CID 134872347

IUPAC(4-methylphenyl) 5-(benzylamino)-5-oxopentanoate
SMILESCc1ccc(OC(=O)CCCC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C19H21NO3/c1-15-10-12-17(13-11-15)23-19(22)9-5-8-18(21)20-14-16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,20,21)
InChIKeyNTFNEBJPDRUGLJ-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.39
Rot. Bonds7

About (4-methylphenyl) 5-(benzylamino)-5-oxopentanoate

(4-methylphenyl) 5-(benzylamino)-5-oxopentanoate (PubChem CID 134872347) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (4-methylphenyl) 5-(benzylamino)-5-oxopentanoate.

Molecular Properties

Compound Name(4-methylphenyl) 5-(benzylamino)-5-oxopentanoate
PubChem CID134872347
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(4-methylphenyl) 5-(benzylamino)-5-oxopentanoate
SMILESCc1ccc(OC(=O)CCCC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C19H21NO3/c1-15-10-12-17(13-11-15)23-19(22)9-5-8-18(21)20-14-16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,20,21)
InChIKeyNTFNEBJPDRUGLJ-UHFFFAOYSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) N-benzylcarbamate
CID 14292552
(4-methylphenyl) 2-(3-phenylpropanoylamino)acetate
CID 110670571
bis(4-methylphenyl) hexanedioate
CID 521615
N-benzyl-N'-(4-methylphenyl)decanediamide
CID 173311347
N-benzyl-3-[(4-methylphenyl)methylamino]propanamide
CID 109018747
5-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-5-oxopentanamide
CID 110298184
bis(4-methylphenyl) butanedioate
CID 14740597
N-benzyl-3-(4-methylanilino)propanamide
CID 109018805
6-(benzylamino)-6-oxohexanoic acid
CID 43529432
(4-phenylphenyl) N-benzylcarbamate
CID 25174478
N-benzylundecanamide
CID 5078198
N-benzyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobutanamide
CID 3334492

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 5-(benzylamino)-5-oxopentanoate?
The IUPAC name of (4-methylphenyl) 5-(benzylamino)-5-oxopentanoate (CID 134872347) is (4-methylphenyl) 5-(benzylamino)-5-oxopentanoate.
What is the SMILES notation for (4-methylphenyl) 5-(benzylamino)-5-oxopentanoate?
The canonical SMILES for (4-methylphenyl) 5-(benzylamino)-5-oxopentanoate is Cc1ccc(OC(=O)CCCC(=O)NCc2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl) 5-(benzylamino)-5-oxopentanoate?
The InChIKey is NTFNEBJPDRUGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-15-10-12-17(13-11-15)23-19(22)9-5-8-18(21)20-14-16-6-3-2-4-7-16/h2-4,6-7,10-13H,5,8-9,14H2,1H3,(H,20,21).
What are the key properties of (4-methylphenyl) 5-(benzylamino)-5-oxopentanoate?
(4-methylphenyl) 5-(benzylamino)-5-oxopentanoate has a molecular weight of 311.38 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 5-(benzylamino)-5-oxopentanoate is sourced from PubChem (CID 134872347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).