[2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

C22H25N3O5 — CID 7650072

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O5/c1-3-14-6-5-7-15(4-2)21(14)24-20(26)13-30-22(27)16-8-11-18(23-17-9-10-17)19(12-16)25(28)29/h5-8,11-12,17,23H,3-4,9-10,13H2,1-2H3,(H,24,26)
InChIKeyQLXKGGPBBKOIJH-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.09
Rot. Bonds9

About [2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

[2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 7650072) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID7650072
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O5/c1-3-14-6-5-7-15(4-2)21(14)24-20(26)13-30-22(27)16-8-11-18(23-17-9-10-17)19(12-16)25(28)29/h5-8,11-12,17,23H,3-4,9-10,13H2,1-2H3,(H,24,26)
InChIKeyQLXKGGPBBKOIJH-UHFFFAOYSA-N
XLogP4.09
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.09
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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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650040
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649901
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649880
(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate
CID 46675118
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650140
[2-(butylcarbamoylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 27428787
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 11911064
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649995
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650017

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (CID 7650072) is [2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is CCc1cccc(CC)c1NC(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is QLXKGGPBBKOIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-3-14-6-5-7-15(4-2)21(14)24-20(26)13-30-22(27)16-8-11-18(23-17-9-10-17)19(12-16)25(28)29/h5-8,11-12,17,23H,3-4,9-10,13H2,1-2H3,(H,24,26).
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 411.46 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).