octan-3-yl 2-(benzhydrylamino)acetate

C23H31NO2 — CID 139780843

IUPACoctan-3-yl 2-(benzhydrylamino)acetate
SMILESCCCCCC(CC)OC(=O)CNC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31NO2/c1-3-5-8-17-21(4-2)26-22(25)18-24-23(19-13-9-6-10-14-19)20-15-11-7-12-16-20/h6-7,9-16,21,23-24H,3-5,8,17-18H2,1-2H3
InChIKeyLHALUNAKCDICJS-UHFFFAOYSA-N
MW353.51 g/mol
LogP5.27
Rot. Bonds11

About octan-3-yl 2-(benzhydrylamino)acetate

octan-3-yl 2-(benzhydrylamino)acetate (PubChem CID 139780843) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is octan-3-yl 2-(benzhydrylamino)acetate.

Molecular Properties

Compound Nameoctan-3-yl 2-(benzhydrylamino)acetate
PubChem CID139780843
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Nameoctan-3-yl 2-(benzhydrylamino)acetate
SMILESCCCCCC(CC)OC(=O)CNC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H31NO2/c1-3-5-8-17-21(4-2)26-22(25)18-24-23(19-13-9-6-10-14-19)20-15-11-7-12-16-20/h6-7,9-16,21,23-24H,3-5,8,17-18H2,1-2H3
InChIKeyLHALUNAKCDICJS-UHFFFAOYSA-N
XLogP5.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.27
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

tridecan-3-yl 2-phenylsulfanylacetate
CID 531678
octan-3-yl benzoate
CID 12820016
octan-3-yl 3-amino-2-phenylpropanoate;dihydrochloride
CID 175184426
nonan-3-yl 3-hydroxy-2-phenylpropanoate;trihydrate;hydrobromide
CID 162337971
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
dioctan-3-yl butanedioate
CID 22101652
tetradecan-4-yl 3-phenylpropanoate
CID 591386
[18-[(3S)-octan-3-yl]oxy-18-oxooctadecyl] benzoate
CID 124560217
octan-3-yl tetracosanoate
CID 87222171
tetradecan-3-yl heptanoate
CID 146681550
dodecan-3-yl pentadecanoate
CID 54131907
undecan-3-yl nonanoate
CID 140749833

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 2-(benzhydrylamino)acetate?
The IUPAC name of octan-3-yl 2-(benzhydrylamino)acetate (CID 139780843) is octan-3-yl 2-(benzhydrylamino)acetate.
What is the SMILES notation for octan-3-yl 2-(benzhydrylamino)acetate?
The canonical SMILES for octan-3-yl 2-(benzhydrylamino)acetate is CCCCCC(CC)OC(=O)CNC(c1ccccc1)c1ccccc1.
What is the InChIKey of octan-3-yl 2-(benzhydrylamino)acetate?
The InChIKey is LHALUNAKCDICJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-3-5-8-17-21(4-2)26-22(25)18-24-23(19-13-9-6-10-14-19)20-15-11-7-12-16-20/h6-7,9-16,21,23-24H,3-5,8,17-18H2,1-2H3.
What are the key properties of octan-3-yl 2-(benzhydrylamino)acetate?
octan-3-yl 2-(benzhydrylamino)acetate has a molecular weight of 353.51 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 2-(benzhydrylamino)acetate is sourced from PubChem (CID 139780843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).