2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid

C16H23NO4 — CID 65302126

IUPAC2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid
SMILESCc1cccc(OCCN(C)C(=O)CC(C)(C)C(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-12-6-5-7-13(10-12)21-9-8-17(4)14(18)11-16(2,3)15(19)20/h5-7,10H,8-9,11H2,1-4H3,(H,19,20)
InChIKeyXOMGLLBPHTWDDS-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.33
Rot. Bonds7

About 2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid

2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid (PubChem CID 65302126) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid
PubChem CID65302126
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid
SMILESCc1cccc(OCCN(C)C(=O)CC(C)(C)C(=O)O)c1
InChIInChI=1S/C16H23NO4/c1-12-6-5-7-13(10-12)21-9-8-17(4)14(18)11-16(2,3)15(19)20/h5-7,10H,8-9,11H2,1-4H3,(H,19,20)
InChIKeyXOMGLLBPHTWDDS-UHFFFAOYSA-N
XLogP2.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 60676013
3-amino-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide;hydrochloride
CID 119274543
3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 54875471
N,2,2-trimethyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 60676012
2,2-dimethyl-N-[2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-2-oxoethyl]propanamide
CID 31666859
2,2,2-trifluoro-N-methyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 62492492
N-(2-aminoethyl)-N-methyl-3-(3-methylphenoxy)propanamide
CID 55149658
2-methyl-2-[methyl-[3-(3-methylphenoxy)propanoyl]amino]propanoic acid
CID 62819149
5-amino-N,4-dimethyl-N-[2-(3-methylphenoxy)ethyl]pentanamide
CID 82011195
3-amino-N-methyl-N-[2-(3-methylphenoxy)ethyl]-3-phenylpropanamide
CID 119949182
2-(4-bromophenyl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 55431376
N-methyl-5-(3-methylphenoxy)-N-(3,3,3-trifluoropropyl)pentanamide
CID 86841292

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid (CID 65302126) is 2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid is Cc1cccc(OCCN(C)C(=O)CC(C)(C)C(=O)O)c1.
What is the InChIKey of 2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is XOMGLLBPHTWDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12-6-5-7-13(10-12)21-9-8-17(4)14(18)11-16(2,3)15(19)20/h5-7,10H,8-9,11H2,1-4H3,(H,19,20).
What are the key properties of 2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid?
2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 65302126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).