tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile

C18H26ClN3O2 — CID 142156796

IUPACtert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile
SMILESC#N.CC(c1ccc(Cl)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25ClN2O2.CHN/c1-13(14-5-7-15(18)8-6-14)19-9-11-20(12-10-19)16(21)22-17(2,3)4;1-2/h5-8,13H,9-12H2,1-4H3;1H
InChIKeyKEAVRVSVBZEDTG-UHFFFAOYSA-N
MW351.88 g/mol
LogP4.09
Rot. Bonds2

About tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile

tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile (PubChem CID 142156796) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile
PubChem CID142156796
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC Nametert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile
SMILESC#N.CC(c1ccc(Cl)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H25ClN2O2.CHN/c1-13(14-5-7-15(18)8-6-14)19-9-11-20(12-10-19)16(21)22-17(2,3)4;1-2/h5-8,13H,9-12H2,1-4H3;1H
InChIKeyKEAVRVSVBZEDTG-UHFFFAOYSA-N
XLogP4.09
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[1-[4-(4-chlorophenyl)phenyl]ethyl]piperazine-1-carboxylate;methyl formate
CID 142599106
tert-butyl 4-[2-(4-chlorophenoxy)propanoyl]piperazine-1-carboxylate
CID 42930469
tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate
CID 142156946
tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate
CID 77441244
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 60580692
tert-butyl 4-[1-[4-(3-methoxyphenyl)sulfonylphenyl]ethyl]piperazine-1-carboxylate
CID 178027182
tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate
CID 142414052
1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone
CID 120704753
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829
tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 97175641
tert-butyl 4-[1-[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]ethyl]piperazine-1-carboxylate
CID 123233975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile?
The IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile (CID 142156796) is tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile.
What is the SMILES notation for tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile?
The canonical SMILES for tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile is C#N.CC(c1ccc(Cl)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile?
The InChIKey is KEAVRVSVBZEDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2.CHN/c1-13(14-5-7-15(18)8-6-14)19-9-11-20(12-10-19)16(21)22-17(2,3)4;1-2/h5-8,13H,9-12H2,1-4H3;1H.
What are the key properties of tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile?
tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile has a molecular weight of 351.88 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-chlorophenyl)ethyl]piperazine-1-carboxylate;formonitrile is sourced from PubChem (CID 142156796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).