ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate

C15H22N2O4 — CID 79037084

IUPACethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate
SMILESCCCC(NCCc1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C15H22N2O4/c1-3-5-14(15(18)21-4-2)16-11-10-12-6-8-13(9-7-12)17(19)20/h6-9,14,16H,3-5,10-11H2,1-2H3
InChIKeyJWDKGDYREVEMLV-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.46
Rot. Bonds9

About ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate

ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate (PubChem CID 79037084) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate.

Molecular Properties

Compound Nameethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate
PubChem CID79037084
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nameethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate
SMILESCCCC(NCCc1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIInChI=1S/C15H22N2O4/c1-3-5-14(15(18)21-4-2)16-11-10-12-6-8-13(9-7-12)17(19)20/h6-9,14,16H,3-5,10-11H2,1-2H3
InChIKeyJWDKGDYREVEMLV-UHFFFAOYSA-N
XLogP2.46
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-(4-nitrophenyl)ethylamino]butanoate
CID 115353228
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451
ethyl 2-(propylamino)pentanoate
CID 21021838
azane;methane;methyl 2-(4-nitrophenyl)sulfanylpentanoate
CID 159222210
ethyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]pentanoate
CID 83040611
diethyl 2-[2-(4-nitrophenyl)ethyl]-2-propylpropanedioate
CID 10498116
ethyl 2,6-bis(4-nitroanilino)hexanoate
CID 58794811
(2S)-N-hydroxy-3-(4-nitrophenyl)-2-(propylamino)propanamide
CID 87750218
ethyl N-[2-(4-nitrophenyl)ethyl]-N-[(4-nitrophenyl)methyl]carbamate
CID 118047998
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
CID 69018193

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate?
The IUPAC name of ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate (CID 79037084) is ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate.
What is the SMILES notation for ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate?
The canonical SMILES for ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate is CCCC(NCCc1ccc([N+](=O)[O-])cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate?
The InChIKey is JWDKGDYREVEMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-5-14(15(18)21-4-2)16-11-10-12-6-8-13(9-7-12)17(19)20/h6-9,14,16H,3-5,10-11H2,1-2H3.
What are the key properties of ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate?
ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate has a molecular weight of 294.35 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-nitrophenyl)ethylamino]pentanoate is sourced from PubChem (CID 79037084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).