methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate

C15H21NO4 — CID 17079568

IUPACmethyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(OCC(C)C)c1
InChIInChI=1S/C15H21NO4/c1-11(2)10-20-13-6-4-5-12(9-13)16-14(17)7-8-15(18)19-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,16,17)
InChIKeyTWYYPCJNVLESMH-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.61
Rot. Bonds7

About methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate

methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate (PubChem CID 17079568) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate
PubChem CID17079568
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(OCC(C)C)c1
InChIInChI=1S/C15H21NO4/c1-11(2)10-20-13-6-4-5-12(9-13)16-14(17)7-8-15(18)19-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,16,17)
InChIKeyTWYYPCJNVLESMH-UHFFFAOYSA-N
XLogP2.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-methylpropoxy)anilino]-3-oxopropanoic acid
CID 62230040
N-[3-(2-methylpropoxy)phenyl]acetamide
CID 23343374
1,3-bis[3-(2-methylpropoxy)phenyl]urea
CID 17170442
ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate
CID 17097553
2-anilino-N-[3-(2-methylpropoxy)phenyl]acetamide
CID 54810289
2-(2-methoxyphenoxy)-N-[3-(2-methylpropoxy)phenyl]acetamide
CID 17079559
methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate
CID 17189183
3-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide
CID 64684468
4-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide
CID 81075304
2-(3-acetamidoanilino)-N-[3-(2-methylpropoxy)phenyl]acetamide
CID 54831499
2-(3-ethoxyanilino)-N-[3-(2-methylpropoxy)phenyl]acetamide
CID 54826384
ethyl N-[3-(2-methylpropoxy)phenyl]carbamate
CID 60643144

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate (CID 17079568) is methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1cccc(OCC(C)C)c1.
What is the InChIKey of methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate?
The InChIKey is TWYYPCJNVLESMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-11(2)10-20-13-6-4-5-12(9-13)16-14(17)7-8-15(18)19-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,16,17).
What are the key properties of methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate?
methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate has a molecular weight of 279.34 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 17079568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).