(4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate

C19H21NO3 — CID 921084

IUPAC(4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate
SMILESCc1ccc(OC(=O)CCC(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C19H21NO3/c1-15-8-10-17(11-9-15)23-19(22)13-12-18(21)20(2)14-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3
InChIKeyAXPRQUNCOVUTBW-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.34
Rot. Bonds6

About (4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate

(4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate (PubChem CID 921084) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name(4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate
PubChem CID921084
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate
SMILESCc1ccc(OC(=O)CCC(=O)N(C)Cc2ccccc2)cc1
InChIInChI=1S/C19H21NO3/c1-15-8-10-17(11-9-15)23-19(22)13-12-18(21)20(2)14-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3
InChIKeyAXPRQUNCOVUTBW-UHFFFAOYSA-N
XLogP3.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methylphenyl) butanedioate
CID 14740597
tert-butyl 4-[methyl-[(3-methylphenyl)methyl]amino]-4-oxobutanoate
CID 106707109
3-[acetyl-[(4-methylphenyl)methyl]amino]-N-benzyl-N-methylpropanamide
CID 113118746
3-(4-aminophenoxy)-N-benzyl-N-methylpropanamide
CID 61089874
ethyl 4-[(3-methoxyphenyl)methyl-methylamino]-4-oxobutanoate
CID 60636296
bis(4-methylphenyl) hexanedioate
CID 521615
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
N-benzyl-N-methylpentanamide
CID 4629611
N-benzyl-N-methyl-4-(methylamino)butanamide
CID 60842037
(4-methylphenyl) 5-(benzylamino)-5-oxopentanoate
CID 134872347
2-hydroxy-N-methyl-N-[(3-methylphenyl)methyl]acetamide
CID 82125717
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate?
The IUPAC name of (4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate (CID 921084) is (4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate.
What is the SMILES notation for (4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate?
The canonical SMILES for (4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate is Cc1ccc(OC(=O)CCC(=O)N(C)Cc2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate?
The InChIKey is AXPRQUNCOVUTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-15-8-10-17(11-9-15)23-19(22)13-12-18(21)20(2)14-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3.
What are the key properties of (4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate?
(4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate has a molecular weight of 311.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate is sourced from PubChem (CID 921084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).