tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate

C23H34N4O5 — CID 108919240

IUPACtert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(CNC(=O)CNC(=O)c2ccccc2)CC1
InChIInChI=1S/C23H34N4O5/c1-23(2,3)32-22(31)24-12-9-20(29)27-13-10-17(11-14-27)15-25-19(28)16-26-21(30)18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3,(H,24,31)(H,25,28)(H,26,30)
InChIKeyNEKWHRMZOFXNCP-UHFFFAOYSA-N
MW446.55 g/mol
LogP1.69
Rot. Bonds8

About tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 108919240) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
PubChem CID108919240
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Nametert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(CNC(=O)CNC(=O)c2ccccc2)CC1
InChIInChI=1S/C23H34N4O5/c1-23(2,3)32-22(31)24-12-9-20(29)27-13-10-17(11-14-27)15-25-19(28)16-26-21(30)18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3,(H,24,31)(H,25,28)(H,26,30)
InChIKeyNEKWHRMZOFXNCP-UHFFFAOYSA-N
XLogP1.69
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919430
tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919327
tert-butyl N-[3-[4-[[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919516
tert-butyl N-[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919244
tert-butyl N-[3-[[1-(2,2-diphenylacetyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919219
tert-butyl N-[3-oxo-3-[4-[[[2-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]propyl]carbamate
CID 108919362
tert-butyl N-[2-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916462
tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919451
tert-butyl N-[3-oxo-3-[[1-(4-phenylbenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919215
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-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate (CID 108919240) is tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCC(CNC(=O)CNC(=O)c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is NEKWHRMZOFXNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-23(2,3)32-22(31)24-12-9-20(29)27-13-10-17(11-14-27)15-25-19(28)16-26-21(30)18-7-5-4-6-8-18/h4-8,17H,9-16H2,1-3H3,(H,24,31)(H,25,28)(H,26,30).
What are the key properties of tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 446.55 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).