ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate

C16H23N3O5 — CID 22181355

IUPACethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate
SMILESCCOC(=O)CCNc1ccc(C(=O)N(CC)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O5/c1-4-18(5-2)16(21)12-7-8-13(14(11-12)19(22)23)17-10-9-15(20)24-6-3/h7-8,11,17H,4-6,9-10H2,1-3H3
InChIKeyCMWYLCZLKPHDLH-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.44
Rot. Bonds9

About ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate

ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate (PubChem CID 22181355) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate
PubChem CID22181355
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Nameethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate
SMILESCCOC(=O)CCNc1ccc(C(=O)N(CC)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O5/c1-4-18(5-2)16(21)12-7-8-13(14(11-12)19(22)23)17-10-9-15(20)24-6-3/h7-8,11,17H,4-6,9-10H2,1-3H3
InChIKeyCMWYLCZLKPHDLH-UHFFFAOYSA-N
XLogP2.44
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.44
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'}

Analyze ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate 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

ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
N-ethyl-4-hydrazinyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 62236416
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
4-(2-ethoxyethylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82991065
ethyl 4-(but-3-enylamino)-3-nitrobenzoate
CID 90930827
ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
CID 107260005
3-bromo-N,N-diethyl-4-nitrobenzamide
CID 118246728
4-[(4-bromo-2-nitroanilino)methyl]-N,N-diethylbenzamide
CID 55680906
methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate
CID 67804708
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate?
The IUPAC name of ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate (CID 22181355) is ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate.
What is the SMILES notation for ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate?
The canonical SMILES for ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate is CCOC(=O)CCNc1ccc(C(=O)N(CC)CC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate?
The InChIKey is CMWYLCZLKPHDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-4-18(5-2)16(21)12-7-8-13(14(11-12)19(22)23)17-10-9-15(20)24-6-3/h7-8,11,17H,4-6,9-10H2,1-3H3.
What are the key properties of ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate?
ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate has a molecular weight of 337.38 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate is sourced from PubChem (CID 22181355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).