3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid

C16H23NO4 — CID 107673696

IUPAC3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
SMILESCCCCCNC(=O)C(C)Oc1ccc(C(=O)O)cc1C
InChIInChI=1S/C16H23NO4/c1-4-5-6-9-17-15(18)12(3)21-14-8-7-13(16(19)20)10-11(14)2/h7-8,10,12H,4-6,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyMSUMHRGCUPTNKQ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.77
Rot. Bonds8

About 3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid

3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid (PubChem CID 107673696) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
PubChem CID107673696
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
SMILESCCCCCNC(=O)C(C)Oc1ccc(C(=O)O)cc1C
InChIInChI=1S/C16H23NO4/c1-4-5-6-9-17-15(18)12(3)21-14-8-7-13(16(19)20)10-11(14)2/h7-8,10,12H,4-6,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyMSUMHRGCUPTNKQ-UHFFFAOYSA-N
XLogP2.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid
CID 107673535
4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid
CID 43113701
4-methyl-2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 61379609
2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 43113670
2-(4-amino-2-cyanophenoxy)-N-pentylpropanamide
CID 61269021
2-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]-N-pentylpropanamide
CID 63367218
2-[2-[1-oxo-1-(pentylamino)propan-2-yl]oxyphenyl]acetic acid
CID 80722346
2-(2,4-dichlorophenoxy)-N-dodecylpropanamide
CID 4582803
2-(2,4-dichlorophenoxy)-N-nonylpropanamide
CID 4130170
3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 43216807
2-(4-acetyl-2-fluorophenoxy)-N-butylpropanamide
CID 115679511
4-decanoyloxy-3-methylbenzoic acid
CID 54398036

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid?
The IUPAC name of 3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid (CID 107673696) is 3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid is CCCCCNC(=O)C(C)Oc1ccc(C(=O)O)cc1C.
What is the InChIKey of 3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid?
The InChIKey is MSUMHRGCUPTNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-5-6-9-17-15(18)12(3)21-14-8-7-13(16(19)20)10-11(14)2/h7-8,10,12H,4-6,9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid?
3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid is sourced from PubChem (CID 107673696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).