ethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate

C24H25N3O5 — CID 22330089

IUPACethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2cccc(Nc3ccc(-c4ccoc4)cc3[N+](=O)[O-])c2)CC1
InChIInChI=1S/C24H25N3O5/c1-2-32-24(28)26-11-8-17(9-12-26)18-4-3-5-21(14-18)25-22-7-6-19(15-23(22)27(29)30)20-10-13-31-16-20/h3-7,10,13-17,25H,2,8-9,11-12H2,1H3
InChIKeyMCSPJRSTCRQHME-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.93
Rot. Bonds6

About ethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate

ethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate (PubChem CID 22330089) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate
PubChem CID22330089
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Nameethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2cccc(Nc3ccc(-c4ccoc4)cc3[N+](=O)[O-])c2)CC1
InChIInChI=1S/C24H25N3O5/c1-2-32-24(28)26-11-8-17(9-12-26)18-4-3-5-21(14-18)25-22-7-6-19(15-23(22)27(29)30)20-10-13-31-16-20/h3-7,10,13-17,25H,2,8-9,11-12H2,1H3
InChIKeyMCSPJRSTCRQHME-UHFFFAOYSA-N
XLogP5.93
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.93
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 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate 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-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]-3-piperazin-1-ylpropanoate
CID 22330125
ethyl 4-[3-(1-methylpiperidin-3-yl)anilino]-3-nitrobenzoate
CID 22741906
ethyl 4-[3-[2-amino-4-(furan-3-yl)anilino]phenyl]piperazine-1-carboxylate
CID 22330021
4-[3-[(4-ethoxycarbonylpiperazin-1-yl)methyl]anilino]-3-nitrobenzoic acid
CID 141030273
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 122642090
methyl 2-(4-anilino-3-nitroanilino)-5-cyclopropylbenzoate
CID 90152583
1-[4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidin-1-yl]ethanone
CID 122649150
4-anilino-N-ethoxy-3-nitrobenzamide
CID 18169038
4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid
CID 123545705
4-[3-(1-acetylpiperidin-4-yl)anilino]-3-amino-2-(2-methoxyethyl)benzoic acid
CID 54093377
ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 23374509

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate (CID 22330089) is ethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2cccc(Nc3ccc(-c4ccoc4)cc3[N+](=O)[O-])c2)CC1.
What is the InChIKey of ethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate?
The InChIKey is MCSPJRSTCRQHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-2-32-24(28)26-11-8-17(9-12-26)18-4-3-5-21(14-18)25-22-7-6-19(15-23(22)27(29)30)20-10-13-31-16-20/h3-7,10,13-17,25H,2,8-9,11-12H2,1H3.
What are the key properties of ethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate?
ethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(furan-3-yl)-2-nitroanilino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 22330089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).