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

C22H33Cl2N3O2 — CID 72736382

IUPACtert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIInChI=1S/C22H33Cl2N3O2/c1-22(2,3)29-21(28)25-17-9-7-16(8-10-17)15-26-11-13-27(14-12-26)19-6-4-5-18(23)20(19)24/h4-6,16-17H,7-15H2,1-3H3,(H,25,28)
InChIKeyRTTAPDGDCXXJHV-UHFFFAOYSA-N
MW442.43 g/mol
LogP5.20
Rot. Bonds4

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

tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate (PubChem CID 72736382) has the molecular formula C22H33Cl2N3O2 and a molecular weight of 442.43 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
PubChem CID72736382
Molecular FormulaC22H33Cl2N3O2
Molecular Weight442.43 g/mol
Exact Mass441.19
IUPAC Nametert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIInChI=1S/C22H33Cl2N3O2/c1-22(2,3)29-21(28)25-17-9-7-16(8-10-17)15-26-11-13-27(14-12-26)19-6-4-5-18(23)20(19)24/h4-6,16-17H,7-15H2,1-3H3,(H,25,28)
InChIKeyRTTAPDGDCXXJHV-UHFFFAOYSA-N
XLogP5.20
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-cyclohexylcarbamate;1-(2-chloro-3-ethylphenyl)-4-ethylpiperazine
CID 171492412
[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea
CID 11200383
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
CID 53255882
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methylpropanamide;hydrochloride
CID 162319855
[[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-hydroxymethylidene]-dimethylazanium
CID 139031870
tert-butyl N-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]carbamate
CID 164567028
tert-butyl N-[4-[[4-(4-amino-2-fluoro-5-methoxyphenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
CID 170953965
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
1-cyclopropyl-3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-methylcyclohexyl]urea
CID 156704203
1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 11365069
tert-butyl N-[4-[[4-[1-(3-chloro-2-formylphenyl)-3,3-dimethyl-2-methyliminoindol-5-yl]piperidin-1-yl]methyl]cyclohexyl]carbamate
CID 171104522
tert-butyl N-[4-(3-chloro-2-fluoroanilino)cyclohexyl]carbamate
CID 103715400

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate (CID 72736382) is tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.
What is the InChIKey of tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate?
The InChIKey is RTTAPDGDCXXJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33Cl2N3O2/c1-22(2,3)29-21(28)25-17-9-7-16(8-10-17)15-26-11-13-27(14-12-26)19-6-4-5-18(23)20(19)24/h4-6,16-17H,7-15H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate has a molecular weight of 442.43 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 72736382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).