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

C23H35Cl2N3O2 — CID 46929184

IUPACtert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIInChI=1S/C23H35Cl2N3O2/c1-23(2,3)30-22(29)26-18-9-7-17(8-10-18)11-12-27-13-15-28(16-14-27)20-6-4-5-19(24)21(20)25/h4-6,17-18H,7-16H2,1-3H3,(H,26,29)
InChIKeyLDQCWGIXZGDJNL-UHFFFAOYSA-N
MW456.46 g/mol
LogP5.59
Rot. Bonds5

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

tert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate (PubChem CID 46929184) has the molecular formula C23H35Cl2N3O2 and a molecular weight of 456.46 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate
PubChem CID46929184
Molecular FormulaC23H35Cl2N3O2
Molecular Weight456.46 g/mol
Exact Mass455.21
IUPAC Nametert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIInChI=1S/C23H35Cl2N3O2/c1-23(2,3)30-22(29)26-18-9-7-17(8-10-18)11-12-27-13-15-28(16-14-27)20-6-4-5-19(24)21(20)25/h4-6,17-18H,7-16H2,1-3H3,(H,26,29)
InChIKeyLDQCWGIXZGDJNL-UHFFFAOYSA-N
XLogP5.59
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate (CID 46929184) is tert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.
What is the InChIKey of tert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The InChIKey is LDQCWGIXZGDJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35Cl2N3O2/c1-23(2,3)30-22(29)26-18-9-7-17(8-10-18)11-12-27-13-15-28(16-14-27)20-6-4-5-19(24)21(20)25/h4-6,17-18H,7-16H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate has a molecular weight of 456.46 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 46929184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).