4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid

C15H21NO5 — CID 43113701

IUPAC4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid
SMILESCCCCNC(=O)C(C)Oc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C15H21NO5/c1-4-5-8-16-14(17)10(2)21-12-7-6-11(15(18)19)9-13(12)20-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDCIHFFOOHPYJJE-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.08
Rot. Bonds8

About 4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid

4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid (PubChem CID 43113701) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid
PubChem CID43113701
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid
SMILESCCCCNC(=O)C(C)Oc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C15H21NO5/c1-4-5-8-16-14(17)10(2)21-12-7-6-11(15(18)19)9-13(12)20-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDCIHFFOOHPYJJE-UHFFFAOYSA-N
XLogP2.08
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 107673696
(2R)-N-butyl-2-(2-methoxyphenoxy)propanamide
CID 40745436
4-methoxy-3-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 79726276
3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
CID 2981353
2-(4-acetyl-2-fluorophenoxy)-N-butylpropanamide
CID 115679511
4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzoic acid
CID 107673535
methyl 4-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 92752909
3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 43216807
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
(2S)-N-butyl-2-(4-methoxyphenoxy)propanamide
CID 42082748
methyl 4-[1-(butylamino)-1-oxopropan-2-yl]oxybenzoate
CID 60718466

Frequently Asked Questions

What is the IUPAC name of 4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid?
The IUPAC name of 4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid (CID 43113701) is 4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid.
What is the SMILES notation for 4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid?
The canonical SMILES for 4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid is CCCCNC(=O)C(C)Oc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid?
The InChIKey is DCIHFFOOHPYJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-4-5-8-16-14(17)10(2)21-12-7-6-11(15(18)19)9-13(12)20-3/h6-7,9-10H,4-5,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid?
4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid is sourced from PubChem (CID 43113701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).