[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

C21H22ClN3O6 — CID 41219983

IUPAC[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22ClN3O6/c1-3-13-8-9-17(22)16(4-2)20(13)24-18(26)12-31-19(27)11-23-21(28)14-6-5-7-15(10-14)25(29)30/h5-10H,3-4,11-12H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyFJXHWNZNKXEZBA-UHFFFAOYSA-N
MW447.88 g/mol
LogP3.28
Rot. Bonds9

About [2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate

[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 41219983) has the molecular formula C21H22ClN3O6 and a molecular weight of 447.88 g/mol. Its IUPAC name is [2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID41219983
Molecular FormulaC21H22ClN3O6
Molecular Weight447.88 g/mol
Exact Mass447.12
IUPAC Name[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
SMILESCCc1ccc(Cl)c(CC)c1NC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H22ClN3O6/c1-3-13-8-9-17(22)16(4-2)20(13)24-18(26)12-31-19(27)11-23-21(28)14-6-5-7-15(10-14)25(29)30/h5-10H,3-4,11-12H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyFJXHWNZNKXEZBA-UHFFFAOYSA-N
XLogP3.28
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 53.28
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-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843688
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 46789212
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 35660599
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335277
[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 35835271
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7605174
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55397971
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843451
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269495
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843444
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 2123578

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate (CID 41219983) is [2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is CCc1ccc(Cl)c(CC)c1NC(=O)COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is FJXHWNZNKXEZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O6/c1-3-13-8-9-17(22)16(4-2)20(13)24-18(26)12-31-19(27)11-23-21(28)14-6-5-7-15(10-14)25(29)30/h5-10H,3-4,11-12H2,1-2H3,(H,23,28)(H,24,26).
What are the key properties of [2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate?
[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 447.88 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 41219983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).