benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate

C21H24N4O2 — CID 91596290

IUPACbenzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate
SMILESN#Cc1ccccc1NCC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1
InChIInChI=1S/C21H24N4O2/c22-14-18-8-4-5-9-20(18)24-11-10-19-15-25(13-12-23-19)21(26)27-16-17-6-2-1-3-7-17/h1-9,19,23-24H,10-13,15-16H2/t19-/m1/s1
InChIKeySJECTNDXVRKWOB-LJQANCHMSA-N
MW364.45 g/mol
LogP2.97
Rot. Bonds6

About benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate

benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate (PubChem CID 91596290) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate
PubChem CID91596290
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Namebenzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate
SMILESN#Cc1ccccc1NCC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1
InChIInChI=1S/C21H24N4O2/c22-14-18-8-4-5-9-20(18)24-11-10-19-15-25(13-12-23-19)21(26)27-16-17-6-2-1-3-7-17/h1-9,19,23-24H,10-13,15-16H2/t19-/m1/s1
InChIKeySJECTNDXVRKWOB-LJQANCHMSA-N
XLogP2.97
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate
CID 91207665
benzyl (3R)-3-[2-[(1-oxo-3H-2-benzofuran-5-yl)amino]ethyl]piperazine-1-carboxylate
CID 91275032
benzyl 3-benzylpiperazine-1-carboxylate;hydrochloride
CID 75088473
benzyl (3R)-3-[2-(1,3-benzothiazol-2-ylamino)ethyl]piperazine-1-carboxylate;dihydrochloride
CID 140537846
benzyl 3-(cyclopropyloxymethyl)piperazine-1-carboxylate
CID 175550665
benzyl (3R)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072616
benzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate
CID 110678534
(3R)-3-[2-(2-fluoroanilino)ethyl]piperazine-1-carboxylic acid
CID 68989804
1-O-benzyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072569
1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072570
benzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate
CID 170562977
benzyl (3R)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazine-1-carboxylate
CID 91537627

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate (CID 91596290) is benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate is N#Cc1ccccc1NCC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1.
What is the InChIKey of benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate?
The InChIKey is SJECTNDXVRKWOB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N4O2/c22-14-18-8-4-5-9-20(18)24-11-10-19-15-25(13-12-23-19)21(26)27-16-17-6-2-1-3-7-17/h1-9,19,23-24H,10-13,15-16H2/t19-/m1/s1.
What are the key properties of benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate?
benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[2-(2-cyanoanilino)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 91596290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).