ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate

C16H23N3O6 — CID 101334137

IUPACethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate
SMILESCCOC(=O)CN(CCNc1ccccc1[N+](=O)[O-])CC(=O)OCC
InChIInChI=1S/C16H23N3O6/c1-3-24-15(20)11-18(12-16(21)25-4-2)10-9-17-13-7-5-6-8-14(13)19(22)23/h5-8,17H,3-4,9-12H2,1-2H3
InChIKeyQREDNNMAIQZMQH-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.43
Rot. Bonds11

About ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate

ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate (PubChem CID 101334137) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate
PubChem CID101334137
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Nameethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate
SMILESCCOC(=O)CN(CCNc1ccccc1[N+](=O)[O-])CC(=O)OCC
InChIInChI=1S/C16H23N3O6/c1-3-24-15(20)11-18(12-16(21)25-4-2)10-9-17-13-7-5-6-8-14(13)19(22)23/h5-8,17H,3-4,9-12H2,1-2H3
InChIKeyQREDNNMAIQZMQH-UHFFFAOYSA-N
XLogP1.43
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
propyl 2-(2-nitroanilino)acetate
CID 175410298
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
diethyl (2E)-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
CID 14964684
1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate?
The IUPAC name of ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate (CID 101334137) is ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate?
The canonical SMILES for ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate is CCOC(=O)CN(CCNc1ccccc1[N+](=O)[O-])CC(=O)OCC.
What is the InChIKey of ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate?
The InChIKey is QREDNNMAIQZMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-3-24-15(20)11-18(12-16(21)25-4-2)10-9-17-13-7-5-6-8-14(13)19(22)23/h5-8,17H,3-4,9-12H2,1-2H3.
What are the key properties of ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate?
ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate has a molecular weight of 353.38 g/mol, XLogP of 1.43, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-(2-nitroanilino)ethyl]amino]acetate is sourced from PubChem (CID 101334137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).