tert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate

C26H30IN3O5 — CID 68830389

IUPACtert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(C(=O)NCCOc3cc(C#N)ccc3I)cc2)CC1
InChIInChI=1S/C26H30IN3O5/c1-26(2,3)35-25(32)30-13-10-21(11-14-30)34-20-7-5-19(6-8-20)24(31)29-12-15-33-23-16-18(17-28)4-9-22(23)27/h4-9,16,21H,10-15H2,1-3H3,(H,29,31)
InChIKeyWBCJTBDKKOEAHH-UHFFFAOYSA-N
MW591.45 g/mol
LogP4.75
Rot. Bonds7

About tert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate (PubChem CID 68830389) has the molecular formula C26H30IN3O5 and a molecular weight of 591.45 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate
PubChem CID68830389
Molecular FormulaC26H30IN3O5
Molecular Weight591.45 g/mol
Exact Mass591.12
IUPAC Nametert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(C(=O)NCCOc3cc(C#N)ccc3I)cc2)CC1
InChIInChI=1S/C26H30IN3O5/c1-26(2,3)35-25(32)30-13-10-21(11-14-30)34-20-7-5-19(6-8-20)24(31)29-12-15-33-23-16-18(17-28)4-9-22(23)27/h4-9,16,21H,10-15H2,1-3H3,(H,29,31)
InChIKeyWBCJTBDKKOEAHH-UHFFFAOYSA-N
XLogP4.75
TPSA100.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.45
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate
CID 68834151
tert-butyl 4-[4-[(7-cyanonaphthalene-2-carbonyl)-methylsulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392242
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
tert-butyl 4-[4-[[1-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]phenoxy]piperidine-1-carboxylate
CID 91349291
2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid
CID 18536453
tert-butyl 4-[4-cyano-3-[(E)-prop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 90291639
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate
CID 18542812
tert-butyl 4-[[[4-[4-[[4-[1-(4-methylbenzoyl)piperidin-4-yl]oxyphenyl]methoxy]phenyl]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 177072963
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-methoxybenzoyl)amino]phenoxy]piperidine-1-carboxylate
CID 15392206
tert-butyl 3-[4-[[5-cyano-1-(2-methoxyethyl)benzimidazol-2-yl]methoxy]phenoxy]pyrrolidine-1-carboxylate
CID 18536345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate (CID 68830389) is tert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(C(=O)NCCOc3cc(C#N)ccc3I)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate?
The InChIKey is WBCJTBDKKOEAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30IN3O5/c1-26(2,3)35-25(32)30-13-10-21(11-14-30)34-20-7-5-19(6-8-20)24(31)29-12-15-33-23-16-18(17-28)4-9-22(23)27/h4-9,16,21H,10-15H2,1-3H3,(H,29,31).
What are the key properties of tert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate has a molecular weight of 591.45 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(5-cyano-2-iodophenoxy)ethylcarbamoyl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68830389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).