ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate

C22H27N4O3+ — CID 8931570

IUPACethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)CC1
InChIInChI=1S/C22H26N4O3/c1-2-29-22(28)17-12-14-26(15-13-17)16-21(27)23-18-8-10-20(11-9-18)25-24-19-6-4-3-5-7-19/h3-11,17H,2,12-16H2,1H3,(H,23,27)/p+1/b25-24+
InChIKeyLURRRHCNOWTRAC-OCOZRVBESA-O
MW395.48 g/mol
LogP2.90
Rot. Bonds7

About ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate

ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8931570) has the molecular formula C22H27N4O3+ and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate
PubChem CID8931570
Molecular FormulaC22H27N4O3+
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Nameethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate
SMILESCCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)CC1
InChIInChI=1S/C22H26N4O3/c1-2-29-22(28)17-12-14-26(15-13-17)16-21(27)23-18-8-10-20(11-9-18)25-24-19-6-4-3-5-7-19/h3-11,17H,2,12-16H2,1H3,(H,23,27)/p+1/b25-24+
InChIKeyLURRRHCNOWTRAC-OCOZRVBESA-O
XLogP2.90
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxamide
CID 8531125
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548
ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931490
ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
CID 8773037
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
ethyl 1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931614
ethyl 1-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 2421643
ethyl 1-[2-[(1-benzylpiperidin-1-ium-4-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8773087
ethyl 1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8772895
ethyl (3S)-1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 8532224
ethyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931441
ethyl 1-[2-[[(3S)-1-benzylpyrrolidin-1-ium-3-yl]amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8772973

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate (CID 8931570) is ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate is CCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)CC1.
What is the InChIKey of ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is LURRRHCNOWTRAC-OCOZRVBESA-O. The full InChI is InChI=1S/C22H26N4O3/c1-2-29-22(28)17-12-14-26(15-13-17)16-21(27)23-18-8-10-20(11-9-18)25-24-19-6-4-3-5-7-19/h3-11,17H,2,12-16H2,1H3,(H,23,27)/p+1/b25-24+.
What are the key properties of ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate?
ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8931570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).