tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate

C23H34ClN3O4 — CID 108919402

IUPACtert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(CNC(=O)CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H34ClN3O4/c1-23(2,3)31-22(30)25-13-10-21(29)27-14-11-18(12-15-27)16-26-20(28)9-6-17-4-7-19(24)8-5-17/h4-5,7-8,18H,6,9-16H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyVYOIORSWXKWCQF-UHFFFAOYSA-N
MW452.00 g/mol
LogP3.54
Rot. Bonds8

About tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 108919402) has the molecular formula C23H34ClN3O4 and a molecular weight of 452.00 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
PubChem CID108919402
Molecular FormulaC23H34ClN3O4
Molecular Weight452.00 g/mol
Exact Mass451.22
IUPAC Nametert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(CNC(=O)CCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H34ClN3O4/c1-23(2,3)31-22(30)25-13-10-21(29)27-14-11-18(12-15-27)16-26-20(28)9-6-17-4-7-19(24)8-5-17/h4-5,7-8,18H,6,9-16H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyVYOIORSWXKWCQF-UHFFFAOYSA-N
XLogP3.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108556545
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
tert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919320
tert-butyl N-[[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]methyl]carbamate
CID 23590478
tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916489
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919240
tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919327
3-(4-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119644784
tert-butyl N-[3-[[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919451
tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918934
tert-butyl N-[2-[4-[[3-(3-methoxyphenyl)propanoylamino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916612

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate (CID 108919402) is tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCC(CNC(=O)CCc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is VYOIORSWXKWCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN3O4/c1-23(2,3)31-22(30)25-13-10-21(29)27-14-11-18(12-15-27)16-26-20(28)9-6-17-4-7-19(24)8-5-17/h4-5,7-8,18H,6,9-16H2,1-3H3,(H,25,30)(H,26,28).
What are the key properties of tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 452.00 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).