[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate

C26H25N3O5 — CID 4618904

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NC1CCCc2ccccc21
InChIInChI=1S/C26H25N3O5/c30-25(28-24-12-6-10-19-9-4-5-11-21(19)24)17-34-26(31)22-15-20(29(32)33)13-14-23(22)27-16-18-7-2-1-3-8-18/h1-5,7-9,11,13-15,24,27H,6,10,12,16-17H2,(H,28,30)
InChIKeyMVABDODDEINGAW-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.56
Rot. Bonds8

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate (PubChem CID 4618904) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate
PubChem CID4618904
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NC1CCCc2ccccc21
InChIInChI=1S/C26H25N3O5/c30-25(28-24-12-6-10-19-9-4-5-11-21(19)24)17-34-26(31)22-15-20(29(32)33)13-14-23(22)27-16-18-7-2-1-3-8-18/h1-5,7-9,11,13-15,24,27H,6,10,12,16-17H2,(H,28,30)
InChIKeyMVABDODDEINGAW-UHFFFAOYSA-N
XLogP4.56
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
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-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate (CID 4618904) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate?
The InChIKey is MVABDODDEINGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c30-25(28-24-12-6-10-19-9-4-5-11-21(19)24)17-34-26(31)22-15-20(29(32)33)13-14-23(22)27-16-18-7-2-1-3-8-18/h1-5,7-9,11,13-15,24,27H,6,10,12,16-17H2,(H,28,30).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate has a molecular weight of 459.50 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(benzylamino)-5-nitrobenzoate is sourced from PubChem (CID 4618904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).