tert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate

C37H36N4O2 — CID 175196255

IUPACtert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CC#N)cc2-c2ccccc2)C(c2ccc(CC#N)cc2-c2ccccc2)C1
InChIInChI=1S/C37H36N4O2/c1-37(2,3)43-36(42)40-22-23-41(34-17-15-28(19-21-39)25-33(34)30-12-8-5-9-13-30)35(26-40)31-16-14-27(18-20-38)24-32(31)29-10-6-4-7-11-29/h4-17,24-25,35H,18-19,22-23,26H2,1-3H3
InChIKeyYPGQYOVCGBMASK-UHFFFAOYSA-N
MW568.72 g/mol
LogP7.95
Rot. Bonds6

About tert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate

tert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate (PubChem CID 175196255) has the molecular formula C37H36N4O2 and a molecular weight of 568.72 g/mol. Its IUPAC name is tert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate
PubChem CID175196255
Molecular FormulaC37H36N4O2
Molecular Weight568.72 g/mol
Exact Mass568.28
IUPAC Nametert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(CC#N)cc2-c2ccccc2)C(c2ccc(CC#N)cc2-c2ccccc2)C1
InChIInChI=1S/C37H36N4O2/c1-37(2,3)43-36(42)40-22-23-41(34-17-15-28(19-21-39)25-33(34)30-12-8-5-9-13-30)35(26-40)31-16-14-27(18-20-38)24-32(31)29-10-6-4-7-11-29/h4-17,24-25,35H,18-19,22-23,26H2,1-3H3
InChIKeyYPGQYOVCGBMASK-UHFFFAOYSA-N
XLogP7.95
TPSA80.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3,4-bis[4-(cyanomethyl)phenyl]piperazine-1-carboxylate
CID 175132846
tert-butyl (3R)-3-[[3-(cyanomethyl)benzoyl]-methylamino]pyrrolidine-1-carboxylate
CID 95783970
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
benzyl 3,4-bis[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 175195165
tert-butyl 8-cyano-5-(hydroxymethyl)-5-(methylcarbamoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline-3-carboxylate
CID 142880053
tert-butyl 5-oxo-1,2,4,4a,6,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine-3-carboxylate
CID 54671245
tert-butyl 1,3-dioxo-2-[(1R,2S)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 67300259
tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 68530859
tert-butyl 4-[4-(4-cyano-2-fluorophenyl)piperazin-1-yl]-7-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
CID 177335121
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CID 119037964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate (CID 175196255) is tert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(CC#N)cc2-c2ccccc2)C(c2ccc(CC#N)cc2-c2ccccc2)C1.
What is the InChIKey of tert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate?
The InChIKey is YPGQYOVCGBMASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O2/c1-37(2,3)43-36(42)40-22-23-41(34-17-15-28(19-21-39)25-33(34)30-12-8-5-9-13-30)35(26-40)31-16-14-27(18-20-38)24-32(31)29-10-6-4-7-11-29/h4-17,24-25,35H,18-19,22-23,26H2,1-3H3.
What are the key properties of tert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate?
tert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate has a molecular weight of 568.72 g/mol, XLogP of 7.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4-bis[4-(cyanomethyl)-2-phenylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 175196255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).