tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate

C24H37N3O5 — CID 108919327

IUPACtert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C24H37N3O5/c1-24(2,3)32-23(30)25-14-11-21(28)26-18-19-12-15-27(16-13-19)22(29)10-7-17-31-20-8-5-4-6-9-20/h4-6,8-9,19H,7,10-18H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyUVJMCYNSIXUCTJ-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.12
Rot. Bonds10

About tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate

tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate (PubChem CID 108919327) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate
PubChem CID108919327
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Nametert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C24H37N3O5/c1-24(2,3)32-23(30)25-14-11-21(28)26-18-19-12-15-27(16-13-19)22(29)10-7-17-31-20-8-5-4-6-9-20/h4-6,8-9,19H,7,10-18H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyUVJMCYNSIXUCTJ-UHFFFAOYSA-N
XLogP3.12
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.12
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-oxo-2-[[1-(4-phenoxybutanoyl)piperidin-4-yl]amino]ethyl]carbamate
CID 108548165
tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919451
tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919240
tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919459
tert-butyl N-[3-[[1-(2,2-diphenylacetyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919219
tert-butyl N-[3-[[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919281
tert-butyl N-[3-oxo-3-[[1-(4-phenylbenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919215
tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916489
tert-butyl N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]methyl]carbamate
CID 47089866
tert-butyl N-[3-[[1-[(E)-3-(2-bromophenyl)prop-2-enoyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919519
tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919237
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919402

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate (CID 108919327) is tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)CCCOc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate?
The InChIKey is UVJMCYNSIXUCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-24(2,3)32-23(30)25-14-11-21(28)26-18-19-12-15-27(16-13-19)22(29)10-7-17-31-20-8-5-4-6-9-20/h4-6,8-9,19H,7,10-18H2,1-3H3,(H,25,30)(H,26,28).
What are the key properties of tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate has a molecular weight of 447.58 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate is sourced from PubChem (CID 108919327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).