[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

C19H19ClN2O6 — CID 9286230

IUPAC[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCOCCN(Cc1ccccc1)C(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN2O6/c1-27-10-9-21(12-14-5-3-2-4-6-14)18(23)13-28-19(24)16-11-15(20)7-8-17(16)22(25)26/h2-8,11H,9-10,12-13H2,1H3
InChIKeyPTRHZTYHSYJCCH-UHFFFAOYSA-N
MW406.82 g/mol
LogP3.08
Rot. Bonds9

About [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 9286230) has the molecular formula C19H19ClN2O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID9286230
Molecular FormulaC19H19ClN2O6
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Name[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCOCCN(Cc1ccccc1)C(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN2O6/c1-27-10-9-21(12-14-5-3-2-4-6-14)18(23)13-28-19(24)16-11-15(20)7-8-17(16)22(25)26/h2-8,11H,9-10,12-13H2,1H3
InChIKeyPTRHZTYHSYJCCH-UHFFFAOYSA-N
XLogP3.08
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.08
H-Bond Donors ≤ 50
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-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9015581
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 9286296
N,N-dibenzyl-5-chloro-2-nitrobenzamide
CID 1222313
[2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382347
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7560253
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 34193919
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 34193774
[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 3438034
[2-(2,4-dichlorophenyl)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 8604063
[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2530827
N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 60794842
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9015831

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 9286230) is [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is COCCN(Cc1ccccc1)C(=O)COC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is PTRHZTYHSYJCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6/c1-27-10-9-21(12-14-5-3-2-4-6-14)18(23)13-28-19(24)16-11-15(20)7-8-17(16)22(25)26/h2-8,11H,9-10,12-13H2,1H3.
What are the key properties of [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 406.82 g/mol, XLogP of 3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 9286230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).