butyl 4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]benzoate

C20H22N2O5 — CID 2223018

IUPACbutyl 4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O5/c1-2-3-13-27-20(24)15-7-9-17(10-8-15)21-12-11-19(23)16-5-4-6-18(14-16)22(25)26/h4-10,14,21H,2-3,11-13H2,1H3
InChIKeyUMMWUSSFXHKNEG-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.24
Rot. Bonds10

About butyl 4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]benzoate

butyl 4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]benzoate (PubChem CID 2223018) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is butyl 4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]benzoate
PubChem CID2223018
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namebutyl 4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O5/c1-2-3-13-27-20(24)15-7-9-17(10-8-15)21-12-11-19(23)16-5-4-6-18(14-16)22(25)26/h4-10,14,21H,2-3,11-13H2,1H3
InChIKeyUMMWUSSFXHKNEG-UHFFFAOYSA-N
XLogP4.24
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl 4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]benzoate?
The IUPAC name of butyl 4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]benzoate (CID 2223018) is butyl 4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]benzoate?
The canonical SMILES for butyl 4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]benzoate is CCCCOC(=O)c1ccc(NCCC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of butyl 4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]benzoate?
The InChIKey is UMMWUSSFXHKNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-2-3-13-27-20(24)15-7-9-17(10-8-15)21-12-11-19(23)16-5-4-6-18(14-16)22(25)26/h4-10,14,21H,2-3,11-13H2,1H3.
What are the key properties of butyl 4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]benzoate?
butyl 4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[3-(3-nitrophenyl)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 2223018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).