tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate

C22H32BrN3O4 — CID 108919459

IUPACtert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)Cc2ccccc2Br)CC1
InChIInChI=1S/C22H32BrN3O4/c1-22(2,3)30-21(29)24-11-8-19(27)25-15-16-9-12-26(13-10-16)20(28)14-17-6-4-5-7-18(17)23/h4-7,16H,8-15H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyZHTDIIHXWAOXFC-UHFFFAOYSA-N
MW482.42 g/mol
LogP3.26
Rot. Bonds7

About tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108919459) has the molecular formula C22H32BrN3O4 and a molecular weight of 482.42 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
PubChem CID108919459
Molecular FormulaC22H32BrN3O4
Molecular Weight482.42 g/mol
Exact Mass481.16
IUPAC Nametert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)Cc2ccccc2Br)CC1
InChIInChI=1S/C22H32BrN3O4/c1-22(2,3)30-21(29)24-11-8-19(27)25-15-16-9-12-26(13-10-16)20(28)14-17-6-4-5-7-18(17)23/h4-7,16H,8-15H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyZHTDIIHXWAOXFC-UHFFFAOYSA-N
XLogP3.26
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919451
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-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919281
tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919327
tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919241
tert-butyl N-[3-[[1-(2,2-diphenylacetyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919219
N-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methyl]-2-cyanoacetamide
CID 108922201
tert-butyl N-[3-oxo-3-[[1-(4-phenylbenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919215
tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919240
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919402
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919197
tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916489

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate (CID 108919459) is tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)Cc2ccccc2Br)CC1.
What is the InChIKey of tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is ZHTDIIHXWAOXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrN3O4/c1-22(2,3)30-21(29)24-11-8-19(27)25-15-16-9-12-26(13-10-16)20(28)14-17-6-4-5-7-18(17)23/h4-7,16H,8-15H2,1-3H3,(H,24,29)(H,25,27).
What are the key properties of tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 482.42 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).