2,2-diphenylethyl 4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxylate;dihydrochloride

C26H28Cl2N4O2 — CID 90665144

IUPAC2,2-diphenylethyl 4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxylate;dihydrochloride
SMILESCl.Cl.N#CC(c1cccnc1)N1CCN(C(=O)OCC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26N4O2.2ClH/c27-18-25(23-12-7-13-28-19-23)29-14-16-30(17-15-29)26(31)32-20-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22;;/h1-13,19,24-25H,14-17,20H2;2*1H
InChIKeyVEFMKRAVEQDGNW-UHFFFAOYSA-N
MW499.44 g/mol
LogP5.08
Rot. Bonds6

About 2,2-diphenylethyl 4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxylate;dihydrochloride

2,2-diphenylethyl 4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxylate;dihydrochloride (PubChem CID 90665144) has the molecular formula C26H28Cl2N4O2 and a molecular weight of 499.44 g/mol. Its IUPAC name is 2,2-diphenylethyl 4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxylate;dihydrochloride.

Molecular Properties

Compound Name2,2-diphenylethyl 4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxylate;dihydrochloride
PubChem CID90665144
Molecular FormulaC26H28Cl2N4O2
Molecular Weight499.44 g/mol
Exact Mass498.16
IUPAC Name2,2-diphenylethyl 4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxylate;dihydrochloride
SMILESCl.Cl.N#CC(c1cccnc1)N1CCN(C(=O)OCC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26N4O2.2ClH/c27-18-25(23-12-7-13-28-19-23)29-14-16-30(17-15-29)26(31)32-20-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22;;/h1-13,19,24-25H,14-17,20H2;2*1H
InChIKeyVEFMKRAVEQDGNW-UHFFFAOYSA-N
XLogP5.08
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-diphenylethyl 4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxylate;dihydrochloride?
The IUPAC name of 2,2-diphenylethyl 4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxylate;dihydrochloride (CID 90665144) is 2,2-diphenylethyl 4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxylate;dihydrochloride.
What is the SMILES notation for 2,2-diphenylethyl 4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxylate;dihydrochloride?
The canonical SMILES for 2,2-diphenylethyl 4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxylate;dihydrochloride is Cl.Cl.N#CC(c1cccnc1)N1CCN(C(=O)OCC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2,2-diphenylethyl 4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxylate;dihydrochloride?
The InChIKey is VEFMKRAVEQDGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2.2ClH/c27-18-25(23-12-7-13-28-19-23)29-14-16-30(17-15-29)26(31)32-20-24(21-8-3-1-4-9-21)22-10-5-2-6-11-22;;/h1-13,19,24-25H,14-17,20H2;2*1H.
What are the key properties of 2,2-diphenylethyl 4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxylate;dihydrochloride?
2,2-diphenylethyl 4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxylate;dihydrochloride has a molecular weight of 499.44 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenylethyl 4-[cyano(pyridin-3-yl)methyl]piperazine-1-carboxylate;dihydrochloride is sourced from PubChem (CID 90665144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).