tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate

C22H29Cl2N3O4 — CID 55634686

IUPACtert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C22H29Cl2N3O4/c1-22(2,3)31-21(30)26-11-9-25(10-12-26)20(29)16-5-4-8-27(14-16)19(28)15-6-7-17(23)18(24)13-15/h6-7,13,16H,4-5,8-12,14H2,1-3H3
InChIKeyYSKLUKQCOHBHCD-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.92
Rot. Bonds2

About tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 55634686) has the molecular formula C22H29Cl2N3O4 and a molecular weight of 470.40 g/mol. Its IUPAC name is tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID55634686
Molecular FormulaC22H29Cl2N3O4
Molecular Weight470.40 g/mol
Exact Mass469.15
IUPAC Nametert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C22H29Cl2N3O4/c1-22(2,3)31-21(30)26-11-9-25(10-12-26)20(29)16-5-4-8-27(14-16)19(28)15-6-7-17(23)18(24)13-15/h6-7,13,16H,4-5,8-12,14H2,1-3H3
InChIKeyYSKLUKQCOHBHCD-UHFFFAOYSA-N
XLogP3.92
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55632984
[1-(3,4-dichlorobenzoyl)piperidin-3-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60589629
cyclohexyl-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543908
[1-(3,4-dichlorobenzoyl)piperidin-3-yl]-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 55976108
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
[1-(3,4-dichlorobenzoyl)piperidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 55633559
tert-butyl 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 84557684
4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720933
1-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-N-phenylpiperidine-3-carboxamide
CID 55633097
methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 84581364
tert-butyl 3-(piperazine-1-carbonyl)piperidine-1-carboxylate
CID 50986435
(3,4-dichlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43390830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate (CID 55634686) is tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2)CC1.
What is the InChIKey of tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is YSKLUKQCOHBHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N3O4/c1-22(2,3)31-21(30)26-11-9-25(10-12-26)20(29)16-5-4-8-27(14-16)19(28)15-6-7-17(23)18(24)13-15/h6-7,13,16H,4-5,8-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 470.40 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 55634686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).