[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

C18H17ClN2O6 — CID 2095952

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17ClN2O6/c1-26-14-5-2-12(3-6-14)8-9-20-17(22)11-27-18(23)15-10-13(19)4-7-16(15)21(24)25/h2-7,10H,8-9,11H2,1H3,(H,20,22)
InChIKeyUIDIBRHVWOZLCJ-UHFFFAOYSA-N
MW392.80 g/mol
LogP2.77
Rot. Bonds8

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 2095952) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID2095952
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCOc1ccc(CCNC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17ClN2O6/c1-26-14-5-2-12(3-6-14)8-9-20-17(22)11-27-18(23)15-10-13(19)4-7-16(15)21(24)25/h2-7,10H,8-9,11H2,1H3,(H,20,22)
InChIKeyUIDIBRHVWOZLCJ-UHFFFAOYSA-N
XLogP2.77
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 52.77
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

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 9286255
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614932
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564240
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 2715233
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 40751132
[2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 34193919
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631006
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 55424719
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2358005

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 2095952) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is COc1ccc(CCNC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is UIDIBRHVWOZLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c1-26-14-5-2-12(3-6-14)8-9-20-17(22)11-27-18(23)15-10-13(19)4-7-16(15)21(24)25/h2-7,10H,8-9,11H2,1H3,(H,20,22).
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 392.80 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 2095952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).