[5-[benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate

C26H35NO3 — CID 90327241

IUPAC[5-[benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate
SMILESCN(C(=O)c1ccccc1)C(CC(OC(=O)c1ccccc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H35NO3/c1-25(2,3)21(27(7)23(28)19-14-10-8-11-15-19)18-22(26(4,5)6)30-24(29)20-16-12-9-13-17-20/h8-17,21-22H,18H2,1-7H3
InChIKeyQMXMJOFNMIRCOE-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.84
Rot. Bonds6

About [5-[benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate

[5-[benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate (PubChem CID 90327241) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is [5-[benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate.

Molecular Properties

Compound Name[5-[benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate
PubChem CID90327241
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name[5-[benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate
SMILESCN(C(=O)c1ccccc1)C(CC(OC(=O)c1ccccc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C26H35NO3/c1-25(2,3)21(27(7)23(28)19-14-10-8-11-15-19)18-22(26(4,5)6)30-24(29)20-16-12-9-13-17-20/h8-17,21-22H,18H2,1-7H3
InChIKeyQMXMJOFNMIRCOE-UHFFFAOYSA-N
XLogP5.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate?
The IUPAC name of [5-[benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate (CID 90327241) is [5-[benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate.
What is the SMILES notation for [5-[benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate?
The canonical SMILES for [5-[benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate is CN(C(=O)c1ccccc1)C(CC(OC(=O)c1ccccc1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of [5-[benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate?
The InChIKey is QMXMJOFNMIRCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-25(2,3)21(27(7)23(28)19-14-10-8-11-15-19)18-22(26(4,5)6)30-24(29)20-16-12-9-13-17-20/h8-17,21-22H,18H2,1-7H3.
What are the key properties of [5-[benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate?
[5-[benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate has a molecular weight of 409.57 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[benzoyl(methyl)amino]-2,2,6,6-tetramethylheptan-3-yl] benzoate is sourced from PubChem (CID 90327241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).