[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate

C18H26ClNO4 — CID 55419524

IUPAC[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)OC(C)C(=O)NCC(C)C)ccc1Cl
InChIInChI=1S/C18H26ClNO4/c1-12(2)11-20-18(22)14(4)24-17(21)6-5-9-23-15-7-8-16(19)13(3)10-15/h7-8,10,12,14H,5-6,9,11H2,1-4H3,(H,20,22)
InChIKeyGRNXIJKHESEZGR-UHFFFAOYSA-N
MW355.86 g/mol
LogP3.51
Rot. Bonds9

About [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate

[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate (PubChem CID 55419524) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
PubChem CID55419524
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Name[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCc1cc(OCCCC(=O)OC(C)C(=O)NCC(C)C)ccc1Cl
InChIInChI=1S/C18H26ClNO4/c1-12(2)11-20-18(22)14(4)24-17(21)6-5-9-23-15-7-8-16(19)13(3)10-15/h7-8,10,12,14H,5-6,9,11H2,1-4H3,(H,20,22)
InChIKeyGRNXIJKHESEZGR-UHFFFAOYSA-N
XLogP3.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 53.51
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)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 7199740
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 8743239
(4-chloro-3-methylphenyl) 4-(3-methyl-4-propan-2-ylphenoxy)butanoate
CID 2072433
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 16958462
4-(4-chloro-3-methylphenoxy)-N-[(2R)-2-(ethylamino)propyl]butanamide
CID 120650627
2-(4-chloro-3-methylphenoxy)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 132652833
N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide
CID 120507285
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9273672
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846125
2-(4-chloro-3-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 53288853
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 55418976
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846065

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate?
The IUPAC name of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate (CID 55419524) is [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate.
What is the SMILES notation for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate?
The canonical SMILES for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate is Cc1cc(OCCCC(=O)OC(C)C(=O)NCC(C)C)ccc1Cl.
What is the InChIKey of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate?
The InChIKey is GRNXIJKHESEZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO4/c1-12(2)11-20-18(22)14(4)24-17(21)6-5-9-23-15-7-8-16(19)13(3)10-15/h7-8,10,12,14H,5-6,9,11H2,1-4H3,(H,20,22).
What are the key properties of [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate?
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate has a molecular weight of 355.86 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(4-chloro-3-methylphenoxy)butanoate is sourced from PubChem (CID 55419524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).