ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate

C16H22N2O5 — CID 50879139

IUPACethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(N2CCC(C)CC2)cc1OC
InChIInChI=1S/C16H22N2O5/c1-4-23-16(19)12-9-14(18(20)21)13(10-15(12)22-3)17-7-5-11(2)6-8-17/h9-11H,4-8H2,1-3H3
InChIKeyWEEXKJIWJNEJIU-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.02
Rot. Bonds5

About ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate

ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate (PubChem CID 50879139) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate
PubChem CID50879139
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nameethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(N2CCC(C)CC2)cc1OC
InChIInChI=1S/C16H22N2O5/c1-4-23-16(19)12-9-14(18(20)21)13(10-15(12)22-3)17-7-5-11(2)6-8-17/h9-11H,4-8H2,1-3H3
InChIKeyWEEXKJIWJNEJIU-UHFFFAOYSA-N
XLogP3.02
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
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 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate 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 2-methoxy-5-nitro-4-piperidin-1-ylbenzoate
CID 50879094
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
2-methoxy-5-nitro-4-piperidin-1-ylbenzohydrazide
CID 50879598
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124779
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3558902
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506
4-methoxy-1-(5-methoxy-4-methyl-2-nitrophenyl)piperidine
CID 122141995
ethyl 1-cyclopropyl-7-[4-(2-methoxyphenyl)piperazin-1-yl]-6-nitro-4-oxoquinoline-3-carboxylate
CID 11237216
1-(4-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 63598851
ethyl 5-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]carbamothioylamino]-2-morpholin-4-ylbenzoate
CID 43914650
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
CID 17476824

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
The IUPAC name of ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate (CID 50879139) is ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
The canonical SMILES for ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])c(N2CCC(C)CC2)cc1OC.
What is the InChIKey of ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
The InChIKey is WEEXKJIWJNEJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-4-23-16(19)12-9-14(18(20)21)13(10-15(12)22-3)17-7-5-11(2)6-8-17/h9-11H,4-8H2,1-3H3.
What are the key properties of ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate has a molecular weight of 322.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxy-4-(4-methylpiperidin-1-yl)-5-nitrobenzoate is sourced from PubChem (CID 50879139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).