benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate

C30H35NO3 — CID 135023630

IUPACbenzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate
SMILESCCCCCCCC(=O)N(Cc1ccccc1)C(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H35NO3/c1-2-3-4-5-15-22-28(32)31(23-25-16-9-6-10-17-25)29(27-20-13-8-14-21-27)30(33)34-24-26-18-11-7-12-19-26/h6-14,16-21,29H,2-5,15,22-24H2,1H3
InChIKeyKFGKCLLZCHEQDI-UHFFFAOYSA-N
MW457.61 g/mol
LogP6.86
Rot. Bonds13

About benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate

benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate (PubChem CID 135023630) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate.

Molecular Properties

Compound Namebenzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate
PubChem CID135023630
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Namebenzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate
SMILESCCCCCCCC(=O)N(Cc1ccccc1)C(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C30H35NO3/c1-2-3-4-5-15-22-28(32)31(23-25-16-9-6-10-17-25)29(27-20-13-8-14-21-27)30(33)34-24-26-18-11-7-12-19-26/h6-14,16-21,29H,2-5,15,22-24H2,1H3
InChIKeyKFGKCLLZCHEQDI-UHFFFAOYSA-N
XLogP6.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 56.86
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

N-benzyl-N-butan-2-ylpentanamide
CID 78842113
benzyl heptadecanoate
CID 522569
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
benzyl 2-phenylheptanoate
CID 175026183
benzyl 2-oxodecanoate
CID 18370296
benzyl 2-decyldodecanoate
CID 129279401
benzyl 2-hexyl-3-hydroxy-5-oxohexadecanoate
CID 72773184
N-[(3-phenoxyphenyl)methyl]-N-(1-phenylethyl)hexanamide
CID 42702967
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
benzyl acetate;dodecane
CID 138609592
benzyl 2-hydroxydecanoate
CID 139390218
N-benzyl-N-butan-2-ylbutanamide
CID 60717440

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate?
The IUPAC name of benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate (CID 135023630) is benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate.
What is the SMILES notation for benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate?
The canonical SMILES for benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate is CCCCCCCC(=O)N(Cc1ccccc1)C(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate?
The InChIKey is KFGKCLLZCHEQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3/c1-2-3-4-5-15-22-28(32)31(23-25-16-9-6-10-17-25)29(27-20-13-8-14-21-27)30(33)34-24-26-18-11-7-12-19-26/h6-14,16-21,29H,2-5,15,22-24H2,1H3.
What are the key properties of benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate?
benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate has a molecular weight of 457.61 g/mol, XLogP of 6.86, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[benzyl(octanoyl)amino]-2-phenylacetate is sourced from PubChem (CID 135023630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).