tert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate

C26H35Cl2N3O2 — CID 91397842

IUPACtert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate
SMILESCCCc1cccc(Cl)c1C(C(N)c1ccccc1Cl)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H35Cl2N3O2/c1-5-9-18-10-8-13-21(28)22(18)24(23(29)19-11-6-7-12-20(19)27)30-14-16-31(17-15-30)25(32)33-26(2,3)4/h6-8,10-13,23-24H,5,9,14-17,29H2,1-4H3
InChIKeySVTBTUBDHYFSTE-UHFFFAOYSA-N
MW492.49 g/mol
LogP6.24
Rot. Bonds6

About tert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate (PubChem CID 91397842) has the molecular formula C26H35Cl2N3O2 and a molecular weight of 492.49 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate
PubChem CID91397842
Molecular FormulaC26H35Cl2N3O2
Molecular Weight492.49 g/mol
Exact Mass491.21
IUPAC Nametert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate
SMILESCCCc1cccc(Cl)c1C(C(N)c1ccccc1Cl)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H35Cl2N3O2/c1-5-9-18-10-8-13-21(28)22(18)24(23(29)19-11-6-7-12-20(19)27)30-14-16-31(17-15-30)25(32)33-26(2,3)4/h6-8,10-13,23-24H,5,9,14-17,29H2,1-4H3
InChIKeySVTBTUBDHYFSTE-UHFFFAOYSA-N
XLogP6.24
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(4-chloro-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 71656797
N-[1-[4-[(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940229
Tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate
CID 134789866
tert-Butyl 3-(3-chlorophenyl)piperazine-1-carboxylate
CID 70701067
tert-Butyl 3-(2-chlorophenyl)piperazine-1-carboxylate
CID 70701068
tert-butyl 4-[2-[[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperazine-1-carboxylate
CID 164619305
4-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-cyclopentylpiperazine-1-carboxamide
CID 134798200
N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]acetamide
CID 134802723
methyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 134802847
ethyl N-[1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]piperidin-3-yl]carbamate
CID 134803408
Tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate
CID 122207166
tert-butyl 4-[(1S)-2-amino-1,2-diphenyl-ethyl]piperazine-1-carboxylate
CID 71591438

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate (CID 91397842) is tert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate is CCCc1cccc(Cl)c1C(C(N)c1ccccc1Cl)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate?
The InChIKey is SVTBTUBDHYFSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35Cl2N3O2/c1-5-9-18-10-8-13-21(28)22(18)24(23(29)19-11-6-7-12-20(19)27)30-14-16-31(17-15-30)25(32)33-26(2,3)4/h6-8,10-13,23-24H,5,9,14-17,29H2,1-4H3.
What are the key properties of tert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate has a molecular weight of 492.49 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-2-(2-chlorophenyl)-1-(2-chloro-6-propylphenyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 91397842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).