4-methylpentyl 4-(N-methylanilino)-4-oxobutanoate

C17H25NO3 — CID 91704080

IUPAC4-methylpentyl 4-(N-methylanilino)-4-oxobutanoate
SMILESCC(C)CCCOC(=O)CCC(=O)N(C)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-14(2)8-7-13-21-17(20)12-11-16(19)18(3)15-9-5-4-6-10-15/h4-6,9-10,14H,7-8,11-13H2,1-3H3
InChIKeyCAVCZCRMFDDZCS-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.41
Rot. Bonds8

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

4-methylpentyl 4-(N-methylanilino)-4-oxobutanoate (PubChem CID 91704080) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-methylpentyl 4-(N-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name4-methylpentyl 4-(N-methylanilino)-4-oxobutanoate
PubChem CID91704080
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-methylpentyl 4-(N-methylanilino)-4-oxobutanoate
SMILESCC(C)CCCOC(=O)CCC(=O)N(C)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-14(2)8-7-13-21-17(20)12-11-16(19)18(3)15-9-5-4-6-10-15/h4-6,9-10,14H,7-8,11-13H2,1-3H3
InChIKeyCAVCZCRMFDDZCS-UHFFFAOYSA-N
XLogP3.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.41
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

tetradecyl 4-(N-methylanilino)-4-oxobutanoate
CID 91704094
7-methyloctyl 4-oxo-4-phenylbutanoate
CID 123479045
8-methylnonyl 3-phenylpropanoate
CID 129279386
4-chloro-N-methyl-N-phenylbutanamide
CID 16780864
bis(7-methyloctyl) hexanedioate;phthalic acid
CID 161396107
bis(4-methylpentyl) heptadecanedioate
CID 87117081
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
octyl 4-(N-ethylanilino)-4-oxobutanoate
CID 91710998
5-O-(2-fluorophenyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706802
3-hydroxy-N-methyl-N-phenylpropanamide
CID 82111467
4-methylpentyl 16-methylheptadecanoate
CID 118937191
4-amino-N-methyl-N-phenyltetradecanamide
CID 154348615

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 4-(N-methylanilino)-4-oxobutanoate?
The IUPAC name of 4-methylpentyl 4-(N-methylanilino)-4-oxobutanoate (CID 91704080) is 4-methylpentyl 4-(N-methylanilino)-4-oxobutanoate.
What is the SMILES notation for 4-methylpentyl 4-(N-methylanilino)-4-oxobutanoate?
The canonical SMILES for 4-methylpentyl 4-(N-methylanilino)-4-oxobutanoate is CC(C)CCCOC(=O)CCC(=O)N(C)c1ccccc1.
What is the InChIKey of 4-methylpentyl 4-(N-methylanilino)-4-oxobutanoate?
The InChIKey is CAVCZCRMFDDZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-14(2)8-7-13-21-17(20)12-11-16(19)18(3)15-9-5-4-6-10-15/h4-6,9-10,14H,7-8,11-13H2,1-3H3.
What are the key properties of 4-methylpentyl 4-(N-methylanilino)-4-oxobutanoate?
4-methylpentyl 4-(N-methylanilino)-4-oxobutanoate has a molecular weight of 291.39 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 4-(N-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 91704080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).