tert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate

C28H39Cl2N5O5 — CID 121437721

IUPACtert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(CC1(CC2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C28H39Cl2N5O5/c1-18(23(36)34-11-9-33(10-12-34)22-14-20(29)13-21(30)15-22)16-28(24(37)31-25(38)32-28)17-19-5-7-35(8-6-19)26(39)40-27(2,3)4/h13-15,18-19H,5-12,16-17H2,1-4H3,(H2,31,32,37,38)
InChIKeySOHSRXWNDMNQMJ-UHFFFAOYSA-N
MW596.56 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 121437721) has the molecular formula C28H39Cl2N5O5 and a molecular weight of 596.56 g/mol. Its IUPAC name is tert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate
PubChem CID121437721
Molecular FormulaC28H39Cl2N5O5
Molecular Weight596.56 g/mol
Exact Mass595.23
IUPAC Nametert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate
SMILESCC(CC1(CC2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C28H39Cl2N5O5/c1-18(23(36)34-11-9-33(10-12-34)22-14-20(29)13-21(30)15-22)16-28(24(37)31-25(38)32-28)17-19-5-7-35(8-6-19)26(39)40-27(2,3)4/h13-15,18-19H,5-12,16-17H2,1-4H3,(H2,31,32,37,38)
InChIKeySOHSRXWNDMNQMJ-UHFFFAOYSA-N
XLogP4.28
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

5-[3-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-5-cyclopropylimidazolidine-2,4-dione
CID 137467951
3-[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 174993219
(5S)-5-[3-[4-(4-chloro-3-ethyl-5-methoxyphenyl)piperidin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione
CID 139530005
(5S)-5-[(2S)-3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methyl-3-oxopropyl]-5-(methoxymethyl)imidazolidine-2,4-dione
CID 121438010
tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959231
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
5-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121448965
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
(5R)-5-ethyl-5-[(2S)-2-methyl-3-oxo-3-(4-phenylpiperidin-1-yl)propyl]imidazolidine-2,4-dione;molecular hydrogen
CID 145414348
tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 86852948
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate (CID 121437721) is tert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate is CC(CC1(CC2CCN(C(=O)OC(C)(C)C)CC2)NC(=O)NC1=O)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is SOHSRXWNDMNQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39Cl2N5O5/c1-18(23(36)34-11-9-33(10-12-34)22-14-20(29)13-21(30)15-22)16-28(24(37)31-25(38)32-28)17-19-5-7-35(8-6-19)26(39)40-27(2,3)4/h13-15,18-19H,5-12,16-17H2,1-4H3,(H2,31,32,37,38).
What are the key properties of tert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 596.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]-2,5-dioxoimidazolidin-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 121437721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).