tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate

C19H28ClN3O3 — CID 58786608

IUPACtert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate
SMILESCC(=O)NCC(c1ccccc1Cl)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H28ClN3O3/c1-14(24)21-13-17(15-7-5-6-8-16(15)20)22-9-11-23(12-10-22)18(25)26-19(2,3)4/h5-8,17H,9-13H2,1-4H3,(H,21,24)
InChIKeyALNLCICCXRAIGO-UHFFFAOYSA-N
MW381.90 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate (PubChem CID 58786608) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate
PubChem CID58786608
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Nametert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate
SMILESCC(=O)NCC(c1ccccc1Cl)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H28ClN3O3/c1-14(24)21-13-17(15-7-5-6-8-16(15)20)22-9-11-23(12-10-22)18(25)26-19(2,3)4/h5-8,17H,9-13H2,1-4H3,(H,21,24)
InChIKeyALNLCICCXRAIGO-UHFFFAOYSA-N
XLogP3.07
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 112504694
tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 104933462
2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid
CID 53273943
ethyl 4-[[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]carbamoyl]piperidine-1-carboxylate
CID 24638597
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-[2-(2-chlorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108900441
N-[(2S)-2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2,2-dimethylpropanamide
CID 37054001
tert-butyl N-[2-[[N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884493
ethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate
CID 112504722
tert-butyl 4-[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111801073
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
2-amino-N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-phenylpropanamide
CID 120595396

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate (CID 58786608) is tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate is CC(=O)NCC(c1ccccc1Cl)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate?
The InChIKey is ALNLCICCXRAIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-14(24)21-13-17(15-7-5-6-8-16(15)20)22-9-11-23(12-10-22)18(25)26-19(2,3)4/h5-8,17H,9-13H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate has a molecular weight of 381.90 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 58786608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).