tert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate

C27H35N3O3 — CID 58996395

IUPACtert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate
SMILES[C-]#[N+]c1ccc(OCCCN(C(=O)OC(C)(C)C)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H35N3O3/c1-27(2,3)33-26(31)30(17-8-20-32-25-13-11-23(28-4)12-14-25)24-15-18-29(19-16-24)21-22-9-6-5-7-10-22/h5-7,9-14,24H,8,15-21H2,1-3H3
InChIKeyQFPYMHKEXHFSPW-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.91
Rot. Bonds8

About tert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate

tert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate (PubChem CID 58996395) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is tert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate
PubChem CID58996395
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Nametert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate
SMILES[C-]#[N+]c1ccc(OCCCN(C(=O)OC(C)(C)C)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C27H35N3O3/c1-27(2,3)33-26(31)30(17-8-20-32-25-13-11-23(28-4)12-14-25)24-15-18-29(19-16-24)21-22-9-6-5-7-10-22/h5-7,9-14,24H,8,15-21H2,1-3H3
InChIKeyQFPYMHKEXHFSPW-UHFFFAOYSA-N
XLogP5.91
TPSA46.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate
CID 58996527
tert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate
CID 67131639
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365
tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]carbamate
CID 67330677
tert-butyl N-(1-benzylpyrrolidin-3-yl)-N-(3,3-dimethylcyclobutyl)carbamate
CID 167503825
tert-butyl (1-benzylpiperidin-4-yl)arsanylformate
CID 173186373
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(1-benzylpiperidin-4-yl)carbamate
CID 54190281
tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate
CID 159612992
ethyl N-(1-benzylpiperidin-4-yl)-N-propylcarbamate
CID 19913772
tert-butyl N-(1-benzyl-3,3-dimethylpiperidin-4-yl)-N-methylcarbamate
CID 170788354
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983
1-butyl-3-tert-butyl-1-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]urea
CID 141100619

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate (CID 58996395) is tert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate is [C-]#[N+]c1ccc(OCCCN(C(=O)OC(C)(C)C)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of tert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate?
The InChIKey is QFPYMHKEXHFSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-27(2,3)33-26(31)30(17-8-20-32-25-13-11-23(28-4)12-14-25)24-15-18-29(19-16-24)21-22-9-6-5-7-10-22/h5-7,9-14,24H,8,15-21H2,1-3H3.
What are the key properties of tert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate?
tert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate has a molecular weight of 449.60 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate is sourced from PubChem (CID 58996395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).