methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate

C15H21NO4 — CID 60718466

IUPACmethyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate
SMILESCCCCNC(=O)C(C)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H21NO4/c1-4-5-10-16-14(17)11(2)20-13-8-6-12(7-9-13)15(18)19-3/h6-9,11H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyBXBXRZFKZBHLRQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.16
Rot. Bonds7

About methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate

methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate (PubChem CID 60718466) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate
PubChem CID60718466
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate
SMILESCCCCNC(=O)C(C)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H21NO4/c1-4-5-10-16-14(17)11(2)20-13-8-6-12(7-9-13)15(18)19-3/h6-9,11H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyBXBXRZFKZBHLRQ-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-butyl-2-(4-methoxyphenoxy)propanamide
CID 42082748
N-butyl-2-(4-carbamothioylphenoxy)propanamide
CID 43116867
(2S)-2-(4-bromophenoxy)-N-butylpropanamide
CID 28826027
N-butyl-2-(4-iodophenoxy)propanamide
CID 60718400
methyl 4-[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]oxybenzoate
CID 24511118
methyl 4-[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
CID 2103321
N-butyl-2-[4-(2-hydroxypropyl)phenoxy]propanamide
CID 115495782
N-pentyl-2-(4-propan-2-ylphenoxy)propanamide
CID 64763482
N-butyl-2-[4-(3-hydroxybutyl)phenoxy]propanamide
CID 43504088
N-butyl-2-(3-fluoro-4-methylphenoxy)propanamide
CID 107171439
methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate
CID 40881969
2-[4-(2-hydroxypropyl)phenoxy]-N-pentylpropanamide
CID 115495866

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate?
The IUPAC name of methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate (CID 60718466) is methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate is CCCCNC(=O)C(C)Oc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate?
The InChIKey is BXBXRZFKZBHLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-5-10-16-14(17)11(2)20-13-8-6-12(7-9-13)15(18)19-3/h6-9,11H,4-5,10H2,1-3H3,(H,16,17).
What are the key properties of methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate?
methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate has a molecular weight of 279.34 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate is sourced from PubChem (CID 60718466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).