tert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine

C29H44Cl2N6O2 — CID 159897422

IUPACtert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine
SMILESCC(C)(C)OC(=O)NCCN1CCN(c2ccc(Cl)cc2)CC1.NCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H26ClN3O2.C12H18ClN3/c1-17(2,3)23-16(22)19-8-9-20-10-12-21(13-11-20)15-6-4-14(18)5-7-15;13-11-1-3-12(4-2-11)16-9-7-15(6-5-14)8-10-16/h4-7H,8-13H2,1-3H3,(H,19,22);1-4H,5-10,14H2
InChIKeyNVNDJFNYFLLIIG-UHFFFAOYSA-N
MW579.62 g/mol
LogP4.41
Rot. Bonds7

About tert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine

tert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine (PubChem CID 159897422) has the molecular formula C29H44Cl2N6O2 and a molecular weight of 579.62 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine
PubChem CID159897422
Molecular FormulaC29H44Cl2N6O2
Molecular Weight579.62 g/mol
Exact Mass578.29
IUPAC Nametert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine
SMILESCC(C)(C)OC(=O)NCCN1CCN(c2ccc(Cl)cc2)CC1.NCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H26ClN3O2.C12H18ClN3/c1-17(2,3)23-16(22)19-8-9-20-10-12-21(13-11-20)15-6-4-14(18)5-7-15;13-11-1-3-12(4-2-11)16-9-7-15(6-5-14)8-10-16/h4-7H,8-13H2,1-3H3,(H,19,22);1-4H,5-10,14H2
InChIKeyNVNDJFNYFLLIIG-UHFFFAOYSA-N
XLogP4.41
TPSA77.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266927
2-(4-chlorophenoxy)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylpropanamide
CID 34995850
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-methylpropan-2-amine
CID 61386697
tert-butyl N-[3-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]propyl]carbamate
CID 164540928
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-3,5-dimethylbenzamide
CID 42267000
N'-tert-butyl-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389873
ethyl 2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethylamino]-4,6-dimethylpyrimidine-5-carboxylate
CID 19980356
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-methylethanamine
CID 43135360
N'-(5-chloro-2-methylphenyl)-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42269096
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-(4-fluorophenyl)acetamide
CID 42266990
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-methylbutan-2-ol
CID 79326592
2-(4-chlorophenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 42266128

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine?
The IUPAC name of tert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine (CID 159897422) is tert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine.
What is the SMILES notation for tert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine?
The canonical SMILES for tert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine is CC(C)(C)OC(=O)NCCN1CCN(c2ccc(Cl)cc2)CC1.NCCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine?
The InChIKey is NVNDJFNYFLLIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O2.C12H18ClN3/c1-17(2,3)23-16(22)19-8-9-20-10-12-21(13-11-20)15-6-4-14(18)5-7-15;13-11-1-3-12(4-2-11)16-9-7-15(6-5-14)8-10-16/h4-7H,8-13H2,1-3H3,(H,19,22);1-4H,5-10,14H2.
What are the key properties of tert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine?
tert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine has a molecular weight of 579.62 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]carbamate;2-[4-(4-chlorophenyl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 159897422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).