(4-acetamido-4-methylpentyl) benzoate

C15H21NO3 — CID 154708605

IUPAC(4-acetamido-4-methylpentyl) benzoate
SMILESCC(=O)NC(C)(C)CCCOC(=O)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-12(17)16-15(2,3)10-7-11-19-14(18)13-8-5-4-6-9-13/h4-6,8-9H,7,10-11H2,1-3H3,(H,16,17)
InChIKeyIUJNCAUSZQHOOH-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.54
Rot. Bonds6

About (4-acetamido-4-methylpentyl) benzoate

(4-acetamido-4-methylpentyl) benzoate (PubChem CID 154708605) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (4-acetamido-4-methylpentyl) benzoate.

Molecular Properties

Compound Name(4-acetamido-4-methylpentyl) benzoate
PubChem CID154708605
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(4-acetamido-4-methylpentyl) benzoate
SMILESCC(=O)NC(C)(C)CCCOC(=O)c1ccccc1
InChIInChI=1S/C15H21NO3/c1-12(17)16-15(2,3)10-7-11-19-14(18)13-8-5-4-6-9-13/h4-6,8-9H,7,10-11H2,1-3H3,(H,16,17)
InChIKeyIUJNCAUSZQHOOH-UHFFFAOYSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Meprylcaine
CID 4065
1-Propanol, 2-methyl-2-(propylamino)-, 1-benzoate, hydrochloride (1:1)
CID 101925
[2-(Cyclopentylamino)-2-oxoethyl] benzoate
CID 2346228
[2-(Butylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2491225
2,2,6,6-Tetramethyl-4-piperidyl benzoate
CID 579967
Betacain
CID 10373
Isobucaine Hydrochloride
CID 198942
1-Propanol, 2-(cyclohexylamino)-, benzoate (ester), hydrochloride
CID 214326
[2-[(4-Ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 2433139
[2-(Tert-butylamino)-2-oxo-1-phenylethyl] benzoate
CID 102255833
Benzoic acid, 2-(isopropylamino)butyl ester, hydrochloride
CID 48986
Eucaine
CID 808817

Frequently Asked Questions

What is the IUPAC name of (4-acetamido-4-methylpentyl) benzoate?
The IUPAC name of (4-acetamido-4-methylpentyl) benzoate (CID 154708605) is (4-acetamido-4-methylpentyl) benzoate.
What is the SMILES notation for (4-acetamido-4-methylpentyl) benzoate?
The canonical SMILES for (4-acetamido-4-methylpentyl) benzoate is CC(=O)NC(C)(C)CCCOC(=O)c1ccccc1.
What is the InChIKey of (4-acetamido-4-methylpentyl) benzoate?
The InChIKey is IUJNCAUSZQHOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-12(17)16-15(2,3)10-7-11-19-14(18)13-8-5-4-6-9-13/h4-6,8-9H,7,10-11H2,1-3H3,(H,16,17).
What are the key properties of (4-acetamido-4-methylpentyl) benzoate?
(4-acetamido-4-methylpentyl) benzoate has a molecular weight of 263.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-4-methylpentyl) benzoate is sourced from PubChem (CID 154708605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).