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

C22H31Cl2N3O5 — CID 108919320

IUPACtert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(CNC(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H31Cl2N3O5/c1-22(2,3)32-21(30)25-9-6-20(29)27-10-7-15(8-11-27)13-26-19(28)14-31-18-5-4-16(23)12-17(18)24/h4-5,12,15H,6-11,13-14H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyVSRLILVXABTLDL-UHFFFAOYSA-N
MW488.41 g/mol
LogP3.64
Rot. Bonds8

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

tert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 108919320) has the molecular formula C22H31Cl2N3O5 and a molecular weight of 488.41 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
PubChem CID108919320
Molecular FormulaC22H31Cl2N3O5
Molecular Weight488.41 g/mol
Exact Mass487.16
IUPAC Nametert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCC(CNC(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C22H31Cl2N3O5/c1-22(2,3)32-21(30)25-9-6-20(29)27-10-7-15(8-11-27)13-26-19(28)14-31-18-5-4-16(23)12-17(18)24/h4-5,12,15H,6-11,13-14H2,1-3H3,(H,25,30)(H,26,28)
InChIKeyVSRLILVXABTLDL-UHFFFAOYSA-N
XLogP3.64
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919402
4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 126853022
2-cyano-N-[[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]methyl]acetamide
CID 108922055
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108556545
2-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 119644105
tert-butyl N-[3-[4-[[(2-benzamidoacetyl)amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919240
3-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647198
N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 60604909
tert-butyl N-[3-oxo-3-[[1-(4-phenoxybutanoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919327
N-[[1-[2-(2,4-dichlorophenoxy)acetyl]piperidin-4-yl]methyl]-3,4-dimethoxybenzamide
CID 108935300
4-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119644834
2-(2,4-dichlorophenoxy)-N-[[1-(oxolan-3-yl)piperidin-4-yl]methyl]acetamide
CID 121021222

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate (CID 108919320) is tert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCC(CNC(=O)COc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is VSRLILVXABTLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31Cl2N3O5/c1-22(2,3)32-21(30)25-9-6-20(29)27-10-7-15(8-11-27)13-26-19(28)14-31-18-5-4-16(23)12-17(18)24/h4-5,12,15H,6-11,13-14H2,1-3H3,(H,25,30)(H,26,28).
What are the key properties of tert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 488.41 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 108919320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).