[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

C18H16ClN3O6 — CID 7877296

IUPAC[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCc1cccc(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H16ClN3O6/c1-11-3-2-4-13(7-11)21-16(23)10-28-17(24)9-20-18(25)12-5-6-14(19)15(8-12)22(26)27/h2-8H,9-10H2,1H3,(H,20,25)(H,21,23)
InChIKeyZNNDRNNJEBZDQN-UHFFFAOYSA-N
MW405.79 g/mol
LogP2.47
Rot. Bonds7

About [2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate

[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (PubChem CID 7877296) has the molecular formula C18H16ClN3O6 and a molecular weight of 405.79 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
PubChem CID7877296
Molecular FormulaC18H16ClN3O6
Molecular Weight405.79 g/mol
Exact Mass405.07
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
SMILESCc1cccc(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H16ClN3O6/c1-11-3-2-4-13(7-11)21-16(23)10-28-17(24)9-20-18(25)12-5-6-14(19)15(8-12)22(26)27/h2-8H,9-10H2,1H3,(H,20,25)(H,21,23)
InChIKeyZNNDRNNJEBZDQN-UHFFFAOYSA-N
XLogP2.47
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.79
LogP ≤ 52.47
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-anilino-2-oxoethyl) 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877303
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335277
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335306
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29385690
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29335268
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310803
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35661556
4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 24574857
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 27013135
2-methylprop-2-enyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 18285898
(2,5-dimethylphenyl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877239
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2481072

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate (CID 7877296) is [2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is Cc1cccc(NC(=O)COC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
The InChIKey is ZNNDRNNJEBZDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O6/c1-11-3-2-4-13(7-11)21-16(23)10-28-17(24)9-20-18(25)12-5-6-14(19)15(8-12)22(26)27/h2-8H,9-10H2,1H3,(H,20,25)(H,21,23).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate?
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate has a molecular weight of 405.79 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 7877296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).