4-[2-methyl-N-[(2-methylphenyl)methyl]anilino]-4-oxobutanoic acid

C19H21NO3 — CID 39450114

IUPAC4-[2-methyl-N-[(2-methylphenyl)methyl]anilino]-4-oxobutanoic acid
SMILESCc1ccccc1CN(C(=O)CCC(=O)O)c1ccccc1C
InChIInChI=1S/C19H21NO3/c1-14-7-3-5-9-16(14)13-20(18(21)11-12-19(22)23)17-10-6-4-8-15(17)2/h3-10H,11-13H2,1-2H3,(H,22,23)
InChIKeyDZXSSIJQZMKNBX-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.70
Rot. Bonds6

About 4-[2-methyl-N-[(2-methylphenyl)methyl]anilino]-4-oxobutanoic acid

4-[2-methyl-N-[(2-methylphenyl)methyl]anilino]-4-oxobutanoic acid (PubChem CID 39450114) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 4-[2-methyl-N-[(2-methylphenyl)methyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-methyl-N-[(2-methylphenyl)methyl]anilino]-4-oxobutanoic acid
PubChem CID39450114
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name4-[2-methyl-N-[(2-methylphenyl)methyl]anilino]-4-oxobutanoic acid
SMILESCc1ccccc1CN(C(=O)CCC(=O)O)c1ccccc1C
InChIInChI=1S/C19H21NO3/c1-14-7-3-5-9-16(14)13-20(18(21)11-12-19(22)23)17-10-6-4-8-15(17)2/h3-10H,11-13H2,1-2H3,(H,22,23)
InChIKeyDZXSSIJQZMKNBX-UHFFFAOYSA-N
XLogP3.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-N-[(2-methylphenyl)methyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-methyl-N-[(2-methylphenyl)methyl]anilino]-4-oxobutanoic acid (CID 39450114) is 4-[2-methyl-N-[(2-methylphenyl)methyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-methyl-N-[(2-methylphenyl)methyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-methyl-N-[(2-methylphenyl)methyl]anilino]-4-oxobutanoic acid is Cc1ccccc1CN(C(=O)CCC(=O)O)c1ccccc1C.
What is the InChIKey of 4-[2-methyl-N-[(2-methylphenyl)methyl]anilino]-4-oxobutanoic acid?
The InChIKey is DZXSSIJQZMKNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14-7-3-5-9-16(14)13-20(18(21)11-12-19(22)23)17-10-6-4-8-15(17)2/h3-10H,11-13H2,1-2H3,(H,22,23).
What are the key properties of 4-[2-methyl-N-[(2-methylphenyl)methyl]anilino]-4-oxobutanoic acid?
4-[2-methyl-N-[(2-methylphenyl)methyl]anilino]-4-oxobutanoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-N-[(2-methylphenyl)methyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 39450114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).