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

C21H30BrN3O4 — CID 108919241

IUPACtert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H30BrN3O4/c1-21(2,3)29-20(28)23-11-8-18(26)24-14-15-9-12-25(13-10-15)19(27)16-4-6-17(22)7-5-16/h4-7,15H,8-14H2,1-3H3,(H,23,28)(H,24,26)
InChIKeyHLQKTUOBIRWFCJ-UHFFFAOYSA-N
MW468.39 g/mol
LogP3.33
Rot. Bonds6

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

tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate (PubChem CID 108919241) has the molecular formula C21H30BrN3O4 and a molecular weight of 468.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
PubChem CID108919241
Molecular FormulaC21H30BrN3O4
Molecular Weight468.39 g/mol
Exact Mass467.14
IUPAC Nametert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C21H30BrN3O4/c1-21(2,3)29-20(28)23-11-8-18(26)24-14-15-9-12-25(13-10-15)19(27)16-4-6-17(22)7-5-16/h4-7,15H,8-14H2,1-3H3,(H,23,28)(H,24,26)
InChIKeyHLQKTUOBIRWFCJ-UHFFFAOYSA-N
XLogP3.33
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-oxo-3-[[1-(4-phenylbenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919215
tert-butyl N-[3-oxo-3-[[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919263
tert-butyl N-[3-[[1-(3-fluorobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919419
tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919237
tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919459
tert-butyl N-[3-oxo-3-[[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919405
tert-butyl N-[2-oxo-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916563
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-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate
CID 171396385
tert-butyl N-[3-oxo-3-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919197
tert-butyl N-[3-[[1-(2,2-diphenylacetyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919219

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate (CID 108919241) is tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCC1CCN(C(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
The InChIKey is HLQKTUOBIRWFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O4/c1-21(2,3)29-20(28)23-11-8-18(26)24-14-15-9-12-25(13-10-15)19(27)16-4-6-17(22)7-5-16/h4-7,15H,8-14H2,1-3H3,(H,23,28)(H,24,26).
What are the key properties of tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate has a molecular weight of 468.39 g/mol, XLogP of 3.33, 6 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-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).