tert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate

C28H34N4O3 — CID 67131639

IUPACtert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCOc1ccc(C#N)cc1)C1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C28H34N4O3/c1-28(2,3)35-27(33)32(15-4-18-34-26-11-9-23(20-30)10-12-26)25-13-16-31(17-14-25)21-24-7-5-22(19-29)6-8-24/h5-12,25H,4,13-18,21H2,1-3H3
InChIKeyAFZIWEVLNHUXMJ-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.10
Rot. Bonds8

About tert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate

tert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate (PubChem CID 67131639) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is tert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate
PubChem CID67131639
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Nametert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCOc1ccc(C#N)cc1)C1CCN(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C28H34N4O3/c1-28(2,3)35-27(33)32(15-4-18-34-26-11-9-23(20-30)10-12-26)25-13-16-31(17-14-25)21-24-7-5-22(19-29)6-8-24/h5-12,25H,4,13-18,21H2,1-3H3
InChIKeyAFZIWEVLNHUXMJ-UHFFFAOYSA-N
XLogP5.10
TPSA89.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate
CID 58996395
tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate
CID 58996527
tert-butyl N-[3-[(5-cyano-2-pyridinyl)amino]propyl]-N-cyclopropylcarbamate
CID 60502996
4-[[4-(4-cyanophenoxy)piperidin-1-yl]methyl]benzoic acid
CID 122028993
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365
tert-butyl 4-[2-(4-cyanophenoxy)ethyl]piperidine-1-carboxylate
CID 23034009
1-butyl-3-(4-cyanophenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037861
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-N-(3,3-dimethylbutanoyl)-3,3-dimethylbutanamide
CID 10164834
tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
CID 10136089
tert-butyl 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxylate
CID 37278789
tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]carbamate
CID 67330677

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate (CID 67131639) is tert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)N(CCCOc1ccc(C#N)cc1)C1CCN(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of tert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate?
The InChIKey is AFZIWEVLNHUXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-28(2,3)35-27(33)32(15-4-18-34-26-11-9-23(20-30)10-12-26)25-13-16-31(17-14-25)21-24-7-5-22(19-29)6-8-24/h5-12,25H,4,13-18,21H2,1-3H3.
What are the key properties of tert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate?
tert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate has a molecular weight of 474.61 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 67131639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).