[2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

C20H22N2O5 — CID 7262511

IUPAC[2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCCCCc1ccc(C(=O)COC(=O)c2ccc(NC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O5/c1-3-4-5-14-6-8-15(9-7-14)19(23)13-27-20(24)16-10-11-17(21-2)18(12-16)22(25)26/h6-12,21H,3-5,13H2,1-2H3
InChIKeyQCSDDLJLAFZPDC-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.02
Rot. Bonds9

About [2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

[2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7262511) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7262511
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCCCCc1ccc(C(=O)COC(=O)c2ccc(NC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22N2O5/c1-3-4-5-14-6-8-15(9-7-14)19(23)13-27-20(24)16-10-11-17(21-2)18(12-16)22(25)26/h6-12,21H,3-5,13H2,1-2H3
InChIKeyQCSDDLJLAFZPDC-UHFFFAOYSA-N
XLogP4.02
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.02
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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Related Compounds

phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
[2-(4-butylphenyl)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262054
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857
(2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate
CID 7650960
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650675
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257365
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7257405
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262499
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 4854763
[2-(4-nitrophenyl)-2-oxoethyl] 3-[(4-butylphenyl)sulfamoyl]-4-methylbenzoate
CID 25049438
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650745
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262490

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 7262511) is [2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CCCCc1ccc(C(=O)COC(=O)c2ccc(NC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is QCSDDLJLAFZPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-3-4-5-14-6-8-15(9-7-14)19(23)13-27-20(24)16-10-11-17(21-2)18(12-16)22(25)26/h6-12,21H,3-5,13H2,1-2H3.
What are the key properties of [2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 370.41 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7262511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).