tetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate

C24H39NO3 — CID 6423294

IUPACtetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate
SMILESCCCCCCCCCCCCCCOC(=O)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C24H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-28-24(27)23(26)25-22-17-16-20(2)21(3)19-22/h16-17,19H,4-15,18H2,1-3H3,(H,25,26)
InChIKeyIGYVGICOPDHDPR-UHFFFAOYSA-N
MW389.58 g/mol
LogP6.49
Rot. Bonds14

About tetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate

tetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate (PubChem CID 6423294) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is tetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate.

Molecular Properties

Compound Nametetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate
PubChem CID6423294
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Nametetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate
SMILESCCCCCCCCCCCCCCOC(=O)C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C24H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-28-24(27)23(26)25-22-17-16-20(2)21(3)19-22/h16-17,19H,4-15,18H2,1-3H3,(H,25,26)
InChIKeyIGYVGICOPDHDPR-UHFFFAOYSA-N
XLogP6.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptyl 2-(3-chloroanilino)-2-oxoacetate
CID 6420863
methyl 2-(3,4-dimethylanilino)-2-oxoacetate
CID 11557524
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
octadec-9-enyl 2-(4-chloroanilino)-2-oxoacetate
CID 71411690
N,N'-bis(3,4-dimethylphenyl)oxamide
CID 3278038
butyl 2-(3-chloroanilino)-2-oxoacetate
CID 6424255
hexyl 3,4-dimethylbenzoate
CID 91752170
N-(3,4-dimethylphenyl)-2-pentoxybenzamide
CID 4946489
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate
CID 121223568
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236

Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate?
The IUPAC name of tetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate (CID 6423294) is tetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate.
What is the SMILES notation for tetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate?
The canonical SMILES for tetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate is CCCCCCCCCCCCCCOC(=O)C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of tetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate?
The InChIKey is IGYVGICOPDHDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-28-24(27)23(26)25-22-17-16-20(2)21(3)19-22/h16-17,19H,4-15,18H2,1-3H3,(H,25,26).
What are the key properties of tetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate?
tetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate has a molecular weight of 389.58 g/mol, XLogP of 6.49, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-(3,4-dimethylanilino)-2-oxoacetate is sourced from PubChem (CID 6423294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).