ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate

C20H17N3O6 — CID 19630510

IUPACethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C20H17N3O6/c1-2-28-20(25)15-3-5-16(6-4-15)22(13-14-9-11-21-12-10-14)19(24)17-7-8-18(29-17)23(26)27/h3-12H,2,13H2,1H3
InChIKeyXCUJCBJMBZFPAN-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.61
Rot. Bonds7

About ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate

ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate (PubChem CID 19630510) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate
PubChem CID19630510
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Nameethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIInChI=1S/C20H17N3O6/c1-2-28-20(25)15-3-5-16(6-4-15)22(13-14-9-11-21-12-10-14)19(24)17-7-8-18(29-17)23(26)27/h3-12H,2,13H2,1H3
InChIKeyXCUJCBJMBZFPAN-UHFFFAOYSA-N
XLogP3.61
TPSA115.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate 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 4-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]benzoate
CID 918660
ethyl 4-[(3-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]benzoate
CID 19630476
N-ethyl-5-nitro-N-phenylfuran-2-carboxamide
CID 773502
ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
CID 22781124
ethyl 4-[(3,4-dimethylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782127
ethyl 4-[(4-tert-butylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23097355
ethyl 4-[(4-methoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 22782395
ethyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-(pyridin-4-ylmethyl)amino]benzoate
CID 22780966
N-(4-methylphenyl)-5-nitro-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]furan-2-carboxamide
CID 69168139
ethyl 4-[(3,5-diethoxybenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23100773
ethyl 4-[(3-chloro-4-methylbenzoyl)carbamothioyl-(pyridin-4-ylmethyl)amino]benzoate
CID 23096334
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-5-nitrofuran-2-carboxamide
CID 99804713

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate?
The IUPAC name of ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate (CID 19630510) is ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccncc2)C(=O)c2ccc([N+](=O)[O-])o2)cc1.
What is the InChIKey of ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate?
The InChIKey is XCUJCBJMBZFPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-2-28-20(25)15-3-5-16(6-4-15)22(13-14-9-11-21-12-10-14)19(24)17-7-8-18(29-17)23(26)27/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate?
ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate has a molecular weight of 395.37 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-nitrofuran-2-carbonyl)-(pyridin-4-ylmethyl)amino]benzoate is sourced from PubChem (CID 19630510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).