ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate

C16H23N3O6 — CID 134865784

IUPACethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate
SMILESCCOC(=O)CNCCNC(=O)OCC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O6/c1-3-24-15(20)10-17-8-9-18-16(21)25-11-12(2)13-6-4-5-7-14(13)19(22)23/h4-7,12,17H,3,8-11H2,1-2H3,(H,18,21)
InChIKeySPODGRLEMKKPDM-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.58
Rot. Bonds10

About ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate

ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate (PubChem CID 134865784) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate
PubChem CID134865784
Molecular FormulaC16H23N3O6
Molecular Weight353.38 g/mol
Exact Mass353.16
IUPAC Nameethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate
SMILESCCOC(=O)CNCCNC(=O)OCC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O6/c1-3-24-15(20)10-17-8-9-18-16(21)25-11-12(2)13-6-4-5-7-14(13)19(22)23/h4-7,12,17H,3,8-11H2,1-2H3,(H,18,21)
InChIKeySPODGRLEMKKPDM-UHFFFAOYSA-N
XLogP1.58
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-nitrophenyl)propyl N-heptoxycarbamate
CID 59030225
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
2-(2-nitrophenyl)propyl N-[3-[dimethyl(pentan-3-yl)silyl]propoxy]carbamate
CID 59030224
1-(2-nitrophenyl)ethyl N-propylcarbamate
CID 90993453
ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
CID 102091501
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl 2-(2,6-dinitroanilino)acetate
CID 14002039
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid
CID 66558232
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate?
The IUPAC name of ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate (CID 134865784) is ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate?
The canonical SMILES for ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate is CCOC(=O)CNCCNC(=O)OCC(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate?
The InChIKey is SPODGRLEMKKPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6/c1-3-24-15(20)10-17-8-9-18-16(21)25-11-12(2)13-6-4-5-7-14(13)19(22)23/h4-7,12,17H,3,8-11H2,1-2H3,(H,18,21).
What are the key properties of ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate?
ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate has a molecular weight of 353.38 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(2-nitrophenyl)propoxycarbonylamino]ethylamino]acetate is sourced from PubChem (CID 134865784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).