(3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride

C16H21ClN4O2 — CID 68988961

IUPAC(3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)N1CCN[C@H](CCn2ccnc2-c2ccccc2)C1
InChIInChI=1S/C16H20N4O2.ClH/c21-16(22)20-11-7-17-14(12-20)6-9-19-10-8-18-15(19)13-4-2-1-3-5-13;/h1-5,8,10,14,17H,6-7,9,11-12H2,(H,21,22);1H/t14-;/m1./s1
InChIKeySXZVLIZOKGWXFL-PFEQFJNWSA-N
MW336.82 g/mol
LogP2.31
Rot. Bonds4

About (3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride

(3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride (PubChem CID 68988961) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is (3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride
PubChem CID68988961
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name(3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)N1CCN[C@H](CCn2ccnc2-c2ccccc2)C1
InChIInChI=1S/C16H20N4O2.ClH/c21-16(22)20-11-7-17-14(12-20)6-9-19-10-8-18-15(19)13-4-2-1-3-5-13;/h1-5,8,10,14,17H,6-7,9,11-12H2,(H,21,22);1H/t14-;/m1./s1
InChIKeySXZVLIZOKGWXFL-PFEQFJNWSA-N
XLogP2.31
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride (CID 68988961) is (3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride is Cl.O=C(O)N1CCN[C@H](CCn2ccnc2-c2ccccc2)C1.
What is the InChIKey of (3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride?
The InChIKey is SXZVLIZOKGWXFL-PFEQFJNWSA-N. The full InChI is InChI=1S/C16H20N4O2.ClH/c21-16(22)20-11-7-17-14(12-20)6-9-19-10-8-18-15(19)13-4-2-1-3-5-13;/h1-5,8,10,14,17H,6-7,9,11-12H2,(H,21,22);1H/t14-;/m1./s1.
What are the key properties of (3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride?
(3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride has a molecular weight of 336.82 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2-phenylimidazol-1-yl)ethyl]piperazine-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 68988961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).