2-(1-tert-butyl-4-phenylpiperazin-2-yl)-1-methyl-4-phenylpiperidine-4-carbonitrile

C27H36N4 — CID 129149572

IUPAC2-(1-tert-butyl-4-phenylpiperazin-2-yl)-1-methyl-4-phenylpiperidine-4-carbonitrile
SMILESCN1CCC(C#N)(c2ccccc2)CC1C1CN(c2ccccc2)CCN1C(C)(C)C
InChIInChI=1S/C27H36N4/c1-26(2,3)31-18-17-30(23-13-9-6-10-14-23)20-25(31)24-19-27(21-28,15-16-29(24)4)22-11-7-5-8-12-22/h5-14,24-25H,15-20H2,1-4H3
InChIKeyVACWGCYFWOJDOG-UHFFFAOYSA-N
MW416.61 g/mol
LogP4.53
Rot. Bonds3

About 2-(1-tert-butyl-4-phenylpiperazin-2-yl)-1-methyl-4-phenylpiperidine-4-carbonitrile

2-(1-tert-butyl-4-phenylpiperazin-2-yl)-1-methyl-4-phenylpiperidine-4-carbonitrile (PubChem CID 129149572) has the molecular formula C27H36N4 and a molecular weight of 416.61 g/mol. Its IUPAC name is 2-(1-tert-butyl-4-phenylpiperazin-2-yl)-1-methyl-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name2-(1-tert-butyl-4-phenylpiperazin-2-yl)-1-methyl-4-phenylpiperidine-4-carbonitrile
PubChem CID129149572
Molecular FormulaC27H36N4
Molecular Weight416.61 g/mol
Exact Mass416.29
IUPAC Name2-(1-tert-butyl-4-phenylpiperazin-2-yl)-1-methyl-4-phenylpiperidine-4-carbonitrile
SMILESCN1CCC(C#N)(c2ccccc2)CC1C1CN(c2ccccc2)CCN1C(C)(C)C
InChIInChI=1S/C27H36N4/c1-26(2,3)31-18-17-30(23-13-9-6-10-14-23)20-25(31)24-19-27(21-28,15-16-29(24)4)22-11-7-5-8-12-22/h5-14,24-25H,15-20H2,1-4H3
InChIKeyVACWGCYFWOJDOG-UHFFFAOYSA-N
XLogP4.53
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-4-phenylpiperazin-2-yl)-1-methyl-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 2-(1-tert-butyl-4-phenylpiperazin-2-yl)-1-methyl-4-phenylpiperidine-4-carbonitrile (CID 129149572) is 2-(1-tert-butyl-4-phenylpiperazin-2-yl)-1-methyl-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 2-(1-tert-butyl-4-phenylpiperazin-2-yl)-1-methyl-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 2-(1-tert-butyl-4-phenylpiperazin-2-yl)-1-methyl-4-phenylpiperidine-4-carbonitrile is CN1CCC(C#N)(c2ccccc2)CC1C1CN(c2ccccc2)CCN1C(C)(C)C.
What is the InChIKey of 2-(1-tert-butyl-4-phenylpiperazin-2-yl)-1-methyl-4-phenylpiperidine-4-carbonitrile?
The InChIKey is VACWGCYFWOJDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4/c1-26(2,3)31-18-17-30(23-13-9-6-10-14-23)20-25(31)24-19-27(21-28,15-16-29(24)4)22-11-7-5-8-12-22/h5-14,24-25H,15-20H2,1-4H3.
What are the key properties of 2-(1-tert-butyl-4-phenylpiperazin-2-yl)-1-methyl-4-phenylpiperidine-4-carbonitrile?
2-(1-tert-butyl-4-phenylpiperazin-2-yl)-1-methyl-4-phenylpiperidine-4-carbonitrile has a molecular weight of 416.61 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-4-phenylpiperazin-2-yl)-1-methyl-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 129149572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).