[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-nitrobenzoate

C24H22N2O5 — CID 9106421

IUPAC[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H22N2O5/c27-23(18-31-24(28)21-13-7-8-14-22(21)26(29)30)25(17-20-11-5-2-6-12-20)16-15-19-9-3-1-4-10-19/h1-14H,15-18H2
InChIKeySQSHVIACPIQKPD-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.02
Rot. Bonds9

About [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-nitrobenzoate

[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-nitrobenzoate (PubChem CID 9106421) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-nitrobenzoate
PubChem CID9106421
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H22N2O5/c27-23(18-31-24(28)21-13-7-8-14-22(21)26(29)30)25(17-20-11-5-2-6-12-20)16-15-19-9-3-1-4-10-19/h1-14H,15-18H2
InChIKeySQSHVIACPIQKPD-UHFFFAOYSA-N
XLogP4.02
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-nitrobenzoate (CID 9106421) is [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-nitrobenzoate is O=C(OCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is SQSHVIACPIQKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c27-23(18-31-24(28)21-13-7-8-14-22(21)26(29)30)25(17-20-11-5-2-6-12-20)16-15-19-9-3-1-4-10-19/h1-14H,15-18H2.
What are the key properties of [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-nitrobenzoate?
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 418.45 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 9106421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).