2-(4-hexoxyphenyl)-4-(methylamino)-4-oxobutanoic acid

C17H25NO4 — CID 2835325

IUPAC2-(4-hexoxyphenyl)-4-(methylamino)-4-oxobutanoic acid
SMILESCCCCCCOc1ccc(C(CC(=O)NC)C(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-3-4-5-6-11-22-14-9-7-13(8-10-14)15(17(20)21)12-16(19)18-2/h7-10,15H,3-6,11-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyRDQXKMLNVLAQBB-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.95
Rot. Bonds10

About 2-(4-hexoxyphenyl)-4-(methylamino)-4-oxobutanoic acid

2-(4-hexoxyphenyl)-4-(methylamino)-4-oxobutanoic acid (PubChem CID 2835325) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-(4-hexoxyphenyl)-4-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(4-hexoxyphenyl)-4-(methylamino)-4-oxobutanoic acid
PubChem CID2835325
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-(4-hexoxyphenyl)-4-(methylamino)-4-oxobutanoic acid
SMILESCCCCCCOc1ccc(C(CC(=O)NC)C(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-3-4-5-6-11-22-14-9-7-13(8-10-14)15(17(20)21)12-16(19)18-2/h7-10,15H,3-6,11-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyRDQXKMLNVLAQBB-UHFFFAOYSA-N
XLogP2.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-hexoxyphenyl)-4-(methylamino)-4-oxobutanoic 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

KH064
CID 446400
methyl 4-[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethylnonanamido]butanoate
CID 23626417
4-[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethylnonanamido]butanoic acid
CID 10346255
N-methyl-2-oxo-8-(4-phenylphenoxy)octanamide
CID 44341043
3-(4-Hexyloxy-phenyl)-succinamic acid
CID 651854
hnpsPLA2-IIa Inhibitor, 2a
CID 57339605
6-{[2-(4-Methoxyphenyl)ethyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 3302843
6-{[(4-Methoxybenzyl)amino]carbonyl}-4-methylcyclohex-3-ene-1-carboxylic acid
CID 22331392
4-(4-Isopropoxyphenyl)pyrrolidin-2-one
CID 3112940
Sinuxylamide B
CID 164615332
4-Methoxy-2-[(1-{[3-(4-methoxyphenyl)propyl]carbamoyl}cyclopentyl)methyl]butanoic acid
CID 10111049
(2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 25110907

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexoxyphenyl)-4-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 2-(4-hexoxyphenyl)-4-(methylamino)-4-oxobutanoic acid (CID 2835325) is 2-(4-hexoxyphenyl)-4-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2-(4-hexoxyphenyl)-4-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 2-(4-hexoxyphenyl)-4-(methylamino)-4-oxobutanoic acid is CCCCCCOc1ccc(C(CC(=O)NC)C(=O)O)cc1.
What is the InChIKey of 2-(4-hexoxyphenyl)-4-(methylamino)-4-oxobutanoic acid?
The InChIKey is RDQXKMLNVLAQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-4-5-6-11-22-14-9-7-13(8-10-14)15(17(20)21)12-16(19)18-2/h7-10,15H,3-6,11-12H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-(4-hexoxyphenyl)-4-(methylamino)-4-oxobutanoic acid?
2-(4-hexoxyphenyl)-4-(methylamino)-4-oxobutanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.95, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexoxyphenyl)-4-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 2835325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).