tert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate

C20H27Cl2N3O4 — CID 121448993

IUPACtert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)CCC(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C20H27Cl2N3O4/c1-20(2,3)29-19(28)23-13-17(26)4-5-18(27)25-8-6-24(7-9-25)16-11-14(21)10-15(22)12-16/h10-12H,4-9,13H2,1-3H3,(H,23,28)
InChIKeyUQUWPCBXWIINOC-UHFFFAOYSA-N
MW444.36 g/mol
LogP3.52
Rot. Bonds6

About tert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate

tert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate (PubChem CID 121448993) has the molecular formula C20H27Cl2N3O4 and a molecular weight of 444.36 g/mol. Its IUPAC name is tert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate
PubChem CID121448993
Molecular FormulaC20H27Cl2N3O4
Molecular Weight444.36 g/mol
Exact Mass443.14
IUPAC Nametert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)CCC(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C20H27Cl2N3O4/c1-20(2,3)29-19(28)23-13-17(26)4-5-18(27)25-8-6-24(7-9-25)16-11-14(21)10-15(22)12-16/h10-12H,4-9,13H2,1-3H3,(H,23,28)
InChIKeyUQUWPCBXWIINOC-UHFFFAOYSA-N
XLogP3.52
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]carbamate
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1-[4-(3,5-dichlorophenyl)piperazin-1-yl]pentan-1-one
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tert-butyl N-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108567412
1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
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tert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 163582357
tert-butyl N-[2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
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tert-butyl N-[2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
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tert-butyl N-[2-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532841
tert-butyl N-[3-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918934
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
tert-butyl N-[2-[4-[4-(4-bromo-2-chlorophenoxy)butanoyl]piperazin-1-yl]-2-oxoethyl]carbamate
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tert-butyl N-[4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate (CID 121448993) is tert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate is CC(C)(C)OC(=O)NCC(=O)CCC(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of tert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate?
The InChIKey is UQUWPCBXWIINOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O4/c1-20(2,3)29-19(28)23-13-17(26)4-5-18(27)25-8-6-24(7-9-25)16-11-14(21)10-15(22)12-16/h10-12H,4-9,13H2,1-3H3,(H,23,28).
What are the key properties of tert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate?
tert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate has a molecular weight of 444.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,5-dioxopentyl]carbamate is sourced from PubChem (CID 121448993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).