ethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate

C20H31N5O3 — CID 143592024

IUPACethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCCC(N2CCC(Nc3ccccc3NN=O)CC2)C1
InChIInChI=1S/C20H31N5O3/c1-2-28-20(26)25-12-6-5-7-17(15-25)24-13-10-16(11-14-24)21-18-8-3-4-9-19(18)22-23-27/h3-4,8-9,16-17,21H,2,5-7,10-15H2,1H3,(H,22,27)
InChIKeyIRQMPBJLPMTGTE-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.67
Rot. Bonds6

About ethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate

ethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 143592024) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is ethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate
PubChem CID143592024
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC Nameethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCCC(N2CCC(Nc3ccccc3NN=O)CC2)C1
InChIInChI=1S/C20H31N5O3/c1-2-28-20(26)25-12-6-5-7-17(15-25)24-13-10-16(11-14-24)21-18-8-3-4-9-19(18)22-23-27/h3-4,8-9,16-17,21H,2,5-7,10-15H2,1H3,(H,22,27)
InChIKeyIRQMPBJLPMTGTE-UHFFFAOYSA-N
XLogP3.67
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-ethoxyanilino)piperidine-1-carboxylate
CID 43758190
ethyl 2-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104471
ethyl 4-(2-benzoylanilino)piperidine-1-carboxylate
CID 13450696
ethyl 4-[1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45209996
ethyl 2-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate
CID 43774654
ethyl 3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
CID 24969821
N-(2-chlorophenyl)-1-cycloheptylpiperidin-4-amine
CID 3576043
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
ethyl (3S)-3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate
CID 96578679
ethyl 4-(4-fluoro-2-nitrosoanilino)piperidine-1-carboxylate
CID 89064489
ethyl 4-[(3R)-1-(thiophene-3-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 42286032
phenyl 3-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 63719182

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate (CID 143592024) is ethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCCC(N2CCC(Nc3ccccc3NN=O)CC2)C1.
What is the InChIKey of ethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is IRQMPBJLPMTGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-2-28-20(26)25-12-6-5-7-17(15-25)24-13-10-16(11-14-24)21-18-8-3-4-9-19(18)22-23-27/h3-4,8-9,16-17,21H,2,5-7,10-15H2,1H3,(H,22,27).
What are the key properties of ethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate?
ethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[2-(2-oxohydrazinyl)anilino]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 143592024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).