tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate

C27H33N3O3 — CID 18542812

IUPACtert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate
SMILESCN(C/C=C/c1cccc(C#N)c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H33N3O3/c1-27(2,3)33-26(31)30-17-14-25(15-18-30)32-24-12-10-23(11-13-24)29(4)16-6-9-21-7-5-8-22(19-21)20-28/h5-13,19,25H,14-18H2,1-4H3/b9-6+
InChIKeyZMXAWXNLGNYNFR-RMKNXTFCSA-N
MW447.58 g/mol
LogP5.49
Rot. Bonds6

About tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate (PubChem CID 18542812) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate
PubChem CID18542812
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Nametert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate
SMILESCN(C/C=C/c1cccc(C#N)c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C27H33N3O3/c1-27(2,3)33-26(31)30-17-14-25(15-18-30)32-24-12-10-23(11-13-24)29(4)16-6-9-21-7-5-8-22(19-21)20-28/h5-13,19,25H,14-18H2,1-4H3/b9-6+
InChIKeyZMXAWXNLGNYNFR-RMKNXTFCSA-N
XLogP5.49
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)-2-methylprop-2-enyl]-ethylsulfonylamino]phenoxy]piperidine-1-carboxylate
CID 20581790
tert-butyl 4-[4-[3-(3-cyanophenyl)prop-2-enyl-(2-ethoxy-2-oxoethyl)sulfonylamino]-2-methoxyphenoxy]piperidine-1-carboxylate
CID 73450078
tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-nitrophenoxy]piperidine-1-carboxylate
CID 139910728
tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 68830541
tert-butyl 4-[4-[(7-cyanonaphthalene-2-carbonyl)-methylsulfonylamino]phenoxy]piperidine-1-carboxylate
CID 15392242
tert-butyl 4-[3-[(E)-4-(3-cyanophenyl)-2-hydroxybut-3-enyl]-4-[(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 23661241
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-methoxybenzoyl)amino]phenoxy]piperidine-1-carboxylate
CID 15392206
tert-butyl 4-[4-[(5-cyano-1-benzofuran-2-carbonyl)-(2-ethoxy-2-oxoethyl)amino]phenoxy]piperidine-1-carboxylate
CID 139881452
tert-butyl 4-[4-[benzylsulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
CID 15392227
tert-butyl 4-[4-[benzenesulfonyl-[(7-cyanonaphthalen-2-yl)methyl]amino]phenoxy]piperidine-1-carboxylate
CID 15392225
tert-butyl 4-[4-cyano-3-[(E)-prop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 90291639
3-[(7-cyanonaphthalen-2-yl)methyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]sulfamoyl]benzoic acid
CID 15392235

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate (CID 18542812) is tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate is CN(C/C=C/c1cccc(C#N)c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate?
The InChIKey is ZMXAWXNLGNYNFR-RMKNXTFCSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-27(2,3)33-26(31)30-17-14-25(15-18-30)32-24-12-10-23(11-13-24)29(4)16-6-9-21-7-5-8-22(19-21)20-28/h5-13,19,25H,14-18H2,1-4H3/b9-6+.
What are the key properties of tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(E)-3-(3-cyanophenyl)prop-2-enyl]-methylamino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 18542812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).