[2-(dicyclohexylamino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate

C24H33N3O6 — CID 4314100

IUPAC[2-(dicyclohexylamino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
SMILESCc1cc(C(=O)NCC(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H33N3O6/c1-17-14-18(12-13-21(17)27(31)32)24(30)25-15-23(29)33-16-22(28)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h12-14,19-20H,2-11,15-16H2,1H3,(H,25,30)
InChIKeyDWXREDBGXILZDT-UHFFFAOYSA-N
MW459.54 g/mol
LogP3.67
Rot. Bonds8

About [2-(dicyclohexylamino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate

[2-(dicyclohexylamino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (PubChem CID 4314100) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is [2-(dicyclohexylamino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(dicyclohexylamino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
PubChem CID4314100
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name[2-(dicyclohexylamino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate
SMILESCc1cc(C(=O)NCC(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C24H33N3O6/c1-17-14-18(12-13-21(17)27(31)32)24(30)25-15-23(29)33-16-22(28)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h12-14,19-20H,2-11,15-16H2,1H3,(H,25,30)
InChIKeyDWXREDBGXILZDT-UHFFFAOYSA-N
XLogP3.67
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-(dicyclohexylamino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate (CID 4314100) is [2-(dicyclohexylamino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-(dicyclohexylamino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-(dicyclohexylamino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is Cc1cc(C(=O)NCC(=O)OCC(=O)N(C2CCCCC2)C2CCCCC2)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(dicyclohexylamino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
The InChIKey is DWXREDBGXILZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-17-14-18(12-13-21(17)27(31)32)24(30)25-15-23(29)33-16-22(28)26(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h12-14,19-20H,2-11,15-16H2,1H3,(H,25,30).
What are the key properties of [2-(dicyclohexylamino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate?
[2-(dicyclohexylamino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate has a molecular weight of 459.54 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dicyclohexylamino)-2-oxoethyl] 2-[(3-methyl-4-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 4314100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).