tetradecyl 4-(N-methylanilino)-4-oxobutanoate

C25H41NO3 — CID 91704094

IUPACtetradecyl 4-(N-methylanilino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(=O)N(C)c1ccccc1
InChIInChI=1S/C25H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-29-25(28)21-20-24(27)26(2)23-18-15-14-16-19-23/h14-16,18-19H,3-13,17,20-22H2,1-2H3
InChIKeyRACVEVIXXUPYKO-UHFFFAOYSA-N
MW403.61 g/mol
LogP6.67
Rot. Bonds17

About tetradecyl 4-(N-methylanilino)-4-oxobutanoate

tetradecyl 4-(N-methylanilino)-4-oxobutanoate (PubChem CID 91704094) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is tetradecyl 4-(N-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Nametetradecyl 4-(N-methylanilino)-4-oxobutanoate
PubChem CID91704094
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Nametetradecyl 4-(N-methylanilino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCOC(=O)CCC(=O)N(C)c1ccccc1
InChIInChI=1S/C25H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-29-25(28)21-20-24(27)26(2)23-18-15-14-16-19-23/h14-16,18-19H,3-13,17,20-22H2,1-2H3
InChIKeyRACVEVIXXUPYKO-UHFFFAOYSA-N
XLogP6.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

octyl 4-(N-ethylanilino)-4-oxobutanoate
CID 91710998
4-methylpentyl 4-(N-methylanilino)-4-oxobutanoate
CID 91704080
N-methyl-N-phenylnonanamide
CID 54136731
heptyl 6-(N-ethylanilino)-6-oxohexanoate
CID 91711017
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
4-O-benzyl 1-O-octyl butanedioate
CID 528266
4-amino-N-methyl-N-phenyltetradecanamide
CID 154348615
pentyl 5-(N-butylanilino)-5-oxopentanoate
CID 91707169
tetradecyl 4-[hydroxy(methyl)amino]-4-oxobutanoate
CID 21353505
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141

Frequently Asked Questions

What is the IUPAC name of tetradecyl 4-(N-methylanilino)-4-oxobutanoate?
The IUPAC name of tetradecyl 4-(N-methylanilino)-4-oxobutanoate (CID 91704094) is tetradecyl 4-(N-methylanilino)-4-oxobutanoate.
What is the SMILES notation for tetradecyl 4-(N-methylanilino)-4-oxobutanoate?
The canonical SMILES for tetradecyl 4-(N-methylanilino)-4-oxobutanoate is CCCCCCCCCCCCCCOC(=O)CCC(=O)N(C)c1ccccc1.
What is the InChIKey of tetradecyl 4-(N-methylanilino)-4-oxobutanoate?
The InChIKey is RACVEVIXXUPYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-29-25(28)21-20-24(27)26(2)23-18-15-14-16-19-23/h14-16,18-19H,3-13,17,20-22H2,1-2H3.
What are the key properties of tetradecyl 4-(N-methylanilino)-4-oxobutanoate?
tetradecyl 4-(N-methylanilino)-4-oxobutanoate has a molecular weight of 403.61 g/mol, XLogP of 6.67, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 4-(N-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 91704094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).