tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate

C23H35N3O5 — CID 108553401

IUPACtert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ccc(OCCCC(=O)NC2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H35N3O5/c1-17-7-9-19(10-8-17)30-15-5-6-20(27)25-18-11-13-26(14-12-18)21(28)16-24-22(29)31-23(2,3)4/h7-10,18H,5-6,11-16H2,1-4H3,(H,24,29)(H,25,27)
InChIKeyXYOALKJMLDBPGU-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.79
Rot. Bonds8

About tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 108553401) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID108553401
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Nametert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ccc(OCCCC(=O)NC2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H35N3O5/c1-17-7-9-19(10-8-17)30-15-5-6-20(27)25-18-11-13-26(14-12-18)21(28)16-24-22(29)31-23(2,3)4/h7-10,18H,5-6,11-16H2,1-4H3,(H,24,29)(H,25,27)
InChIKeyXYOALKJMLDBPGU-UHFFFAOYSA-N
XLogP2.79
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532850
tert-butyl N-[2-oxo-2-[[1-(4-phenoxybutanoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 108548165
N-[1-(3-methylbutanoyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide
CID 49493081
methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate
CID 108561101
4-(4-methylphenoxy)-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]butanamide
CID 108553445
tert-butyl N-[2-[4-[[2-(3-methylphenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916770
tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate
CID 108881535
3-methyl-N-[1-[4-(4-methylphenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108549552
N,N-dimethyl-4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxamide
CID 108561105
N-[1-(1-tert-butyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]-4-(4-methylphenoxy)butanamide
CID 108553431
2-methyl-N-[1-[4-(4-methylphenoxy)butanoyl]piperidin-4-yl]propanamide
CID 108558499
tert-butyl N-[2-[4-[[2-(4-bromophenyl)acetyl]amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916782

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate (CID 108553401) is tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate is Cc1ccc(OCCCC(=O)NC2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is XYOALKJMLDBPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5/c1-17-7-9-19(10-8-17)30-15-5-6-20(27)25-18-11-13-26(14-12-18)21(28)16-24-22(29)31-23(2,3)4/h7-10,18H,5-6,11-16H2,1-4H3,(H,24,29)(H,25,27).
What are the key properties of tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 433.55 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 108553401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).