4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid

C17H25NO4 — CID 119133688

IUPAC4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCCCCOc1ccc(NC(=O)CC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C17H25NO4/c1-5-6-9-22-13-7-8-14(12(2)10-13)18-15(19)11-17(3,4)16(20)21/h7-8,10H,5-6,9,11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyOSGQNBMJDBJJPN-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.61
Rot. Bonds8

About 4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid

4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 119133688) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID119133688
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
SMILESCCCCOc1ccc(NC(=O)CC(C)(C)C(=O)O)c(C)c1
InChIInChI=1S/C17H25NO4/c1-5-6-9-22-13-7-8-14(12(2)10-13)18-15(19)11-17(3,4)16(20)21/h7-8,10H,5-6,9,11H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyOSGQNBMJDBJJPN-UHFFFAOYSA-N
XLogP3.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.61
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

tert-butyl N-(4-butoxy-2-methylphenyl)carbamate
CID 140675962
3-hydroxy-N-(2-methyl-4-propoxyphenyl)-3-phenylbutanamide
CID 110024948
3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077403
3-amino-N-(4-butoxy-2-methylphenyl)propanamide
CID 39353448
(2-methyl-4-propoxyphenyl)carbamic acid
CID 118108315
N-(4-butoxy-2-methylphenyl)-2-(2,2,2-trifluoroethoxy)acetamide
CID 87043030
4-[3-(2-methyl-4-propoxyanilino)-3-oxopropyl]benzoic acid
CID 119181908
2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512
2,2-dimethyl-4-(2-methyl-4-phenylsulfanylanilino)-4-oxobutanoic acid
CID 119133707
2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid
CID 119231879
3-(2-aminophenyl)-N-(4-butoxy-2-methylphenyl)propanamide
CID 120609491
3-amino-N-(2-methyl-4-propoxyphenyl)butanamide;hydrochloride
CID 119739467

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid (CID 119133688) is 4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid is CCCCOc1ccc(NC(=O)CC(C)(C)C(=O)O)c(C)c1.
What is the InChIKey of 4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is OSGQNBMJDBJJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-5-6-9-22-13-7-8-14(12(2)10-13)18-15(19)11-17(3,4)16(20)21/h7-8,10H,5-6,9,11H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid?
4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 307.39 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxy-2-methylanilino)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 119133688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).