ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate

C13H18N4O4 — CID 23374509

IUPACethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N4O4/c1-2-21-13(18)16-7-4-10(5-8-16)15-11-3-6-14-9-12(11)17(19)20/h3,6,9-10H,2,4-5,7-8H2,1H3,(H,14,15)
InChIKeyIDZHJCGQMQRDBD-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.02
Rot. Bonds4

About ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate

ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 23374509) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
PubChem CID23374509
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Nameethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2ccncc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N4O4/c1-2-21-13(18)16-7-4-10(5-8-16)15-11-3-6-14-9-12(11)17(19)20/h3,6,9-10H,2,4-5,7-8H2,1H3,(H,14,15)
InChIKeyIDZHJCGQMQRDBD-UHFFFAOYSA-N
XLogP2.02
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.02
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-nitro-4-pyridinyl)amino]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

methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 59465527
ethyl 4-[(4-methyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 63329550
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
ethyl 4-[(1-methyl-4-nitropyrazol-3-yl)amino]piperidine-1-carboxylate
CID 103079671
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
4-N-(3-nitro-4-pyridinyl)cyclohexane-1,4-diamine
CID 62318502
ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate
CID 69177022
ethyl 4-[5-[methoxy(methyl)carbamoyl]-2-nitroanilino]piperidine-1-carboxylate
CID 126616999
3-nitro-N-piperidin-4-ylpyridin-4-amine
CID 43167668
methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate
CID 133273494
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
ethyl 4-(2-ethoxyanilino)piperidine-1-carboxylate
CID 43758190

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate (CID 23374509) is ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2ccncc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate?
The InChIKey is IDZHJCGQMQRDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-2-21-13(18)16-7-4-10(5-8-16)15-11-3-6-14-9-12(11)17(19)20/h3,6,9-10H,2,4-5,7-8H2,1H3,(H,14,15).
What are the key properties of ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate?
ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 23374509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).