ethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate

C22H38IN5O6-2 — CID 163119148

IUPACethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=NNC2CCC(N([O-])O)CC2N([O-])O)C2CCC(I)CC2)C1
InChIInChI=1S/C22H38IN5O6/c1-2-34-22(29)16-4-3-11-26(13-16)14-20(15-5-7-17(23)8-6-15)25-24-19-10-9-18(27(30)31)12-21(19)28(32)33/h15-19,21,24,30,32H,2-14H2,1H3/q-2
InChIKeyZCPUPDCDSWSNAN-UHFFFAOYSA-N
MW595.48 g/mol
LogP2.87
Rot. Bonds9

About ethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate

ethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate (PubChem CID 163119148) has the molecular formula C22H38IN5O6-2 and a molecular weight of 595.48 g/mol. Its IUPAC name is ethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate
PubChem CID163119148
Molecular FormulaC22H38IN5O6-2
Molecular Weight595.48 g/mol
Exact Mass595.19
IUPAC Nameethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=NNC2CCC(N([O-])O)CC2N([O-])O)C2CCC(I)CC2)C1
InChIInChI=1S/C22H38IN5O6/c1-2-34-22(29)16-4-3-11-26(13-16)14-20(15-5-7-17(23)8-6-15)25-24-19-10-9-18(27(30)31)12-21(19)28(32)33/h15-19,21,24,30,32H,2-14H2,1H3/q-2
InChIKeyZCPUPDCDSWSNAN-UHFFFAOYSA-N
XLogP2.87
TPSA146.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.48
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate with MolForge

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Related Compounds

2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetic acid
CID 52903753
ethyl 1-[(E)-2-methylbut-2-enyl]piperidine-3-carboxylate
CID 44827929
ethyl (3R)-1-(2,2-dimethoxyethyl)piperidine-3-carboxylate
CID 115538052
2-[3-(cyclohexanecarbonyl)piperidin-1-yl]-1-[4-ethoxy-3-[hydroxy(oxido)amino]cyclohexyl]ethanone
CID 163128493
ethyl (3S)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 81339366
ethyl (3R)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 81339277
ethyl (3R)-1-[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 8560503
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
ethyl (3R)-1-[2-[bis(prop-2-enyl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 81338286
ethyl 1-[2-(cyclooctylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 78787403
ethyl (3S)-1-[2-oxo-2-(pentan-2-ylamino)ethyl]piperidine-3-carboxylate
CID 81338447

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate (CID 163119148) is ethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC(=NNC2CCC(N([O-])O)CC2N([O-])O)C2CCC(I)CC2)C1.
What is the InChIKey of ethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate?
The InChIKey is ZCPUPDCDSWSNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38IN5O6/c1-2-34-22(29)16-4-3-11-26(13-16)14-20(15-5-7-17(23)8-6-15)25-24-19-10-9-18(27(30)31)12-21(19)28(32)33/h15-19,21,24,30,32H,2-14H2,1H3/q-2.
What are the key properties of ethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate?
ethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate has a molecular weight of 595.48 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[2,4-bis[hydroxy(oxido)amino]cyclohexyl]hydrazinylidene]-2-(4-iodocyclohexyl)ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 163119148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).