ethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate

C18H19N3O5 — CID 139690714

IUPACethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate
SMILESCCOC(=O)CNc1ccccc1C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-2-26-17(22)12-19-16-9-4-3-8-15(16)18(23)20-11-13-6-5-7-14(10-13)21(24)25/h3-10,19H,2,11-12H2,1H3,(H,20,23)
InChIKeyPQHKWUHCPZYOAZ-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.50
Rot. Bonds8

About ethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate

ethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate (PubChem CID 139690714) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is ethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate
PubChem CID139690714
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Nameethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate
SMILESCCOC(=O)CNc1ccccc1C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-2-26-17(22)12-19-16-9-4-3-8-15(16)18(23)20-11-13-6-5-7-14(10-13)21(24)25/h3-10,19H,2,11-12H2,1H3,(H,20,23)
InChIKeyPQHKWUHCPZYOAZ-UHFFFAOYSA-N
XLogP2.50
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.50
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

ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
CID 10658438
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CID 86852224
N-[(3-methoxyphenyl)methyl]-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26549411
ethyl 2-[[2-(ethylamino)benzoyl]amino]acetate
CID 55177471
3-(methylamino)-N-[(3-nitrophenyl)methyl]pyridine-4-carboxamide
CID 105069816
N-[2-(benzylcarbamoyl)phenyl]-2-methyl-3,5-dinitrobenzamide
CID 17256776
2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
N-(2-amino-2-methylpropyl)-2-(3-nitrophenyl)acetamide;hydrochloride
CID 119628240
2-[(3-nitrophenyl)methylsulfonylamino]-N-propylbenzamide
CID 28635564
2-nitrobenzoic acid;(3-nitrophenyl)methylcarbamic acid
CID 175812990

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate?
The IUPAC name of ethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate (CID 139690714) is ethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate.
What is the SMILES notation for ethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate?
The canonical SMILES for ethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate is CCOC(=O)CNc1ccccc1C(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate?
The InChIKey is PQHKWUHCPZYOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-2-26-17(22)12-19-16-9-4-3-8-15(16)18(23)20-11-13-6-5-7-14(10-13)21(24)25/h3-10,19H,2,11-12H2,1H3,(H,20,23).
What are the key properties of ethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate?
ethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate has a molecular weight of 357.37 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate is sourced from PubChem (CID 139690714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).