N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide

C18H26N4O — CID 97054745

IUPACN-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCN([C@H](C#N)c2ccccc2)CC1
InChIInChI=1S/C18H26N4O/c1-18(2,3)20-17(23)14-21-9-11-22(12-10-21)16(13-19)15-7-5-4-6-8-15/h4-8,16H,9-12,14H2,1-3H3,(H,20,23)/t16-/m1/s1
InChIKeyGHGDBMCSSDLMCH-MRXNPFEDSA-N
MW314.43 g/mol
LogP1.78
Rot. Bonds4

About N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide

N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 97054745) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide
PubChem CID97054745
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC NameN-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1CCN([C@H](C#N)c2ccccc2)CC1
InChIInChI=1S/C18H26N4O/c1-18(2,3)20-17(23)14-21-9-11-22(12-10-21)16(13-19)15-7-5-4-6-8-15/h4-8,16H,9-12,14H2,1-3H3,(H,20,23)/t16-/m1/s1
InChIKeyGHGDBMCSSDLMCH-MRXNPFEDSA-N
XLogP1.78
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide (CID 97054745) is N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide is CC(C)(C)NC(=O)CN1CCN([C@H](C#N)c2ccccc2)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is GHGDBMCSSDLMCH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26N4O/c1-18(2,3)20-17(23)14-21-9-11-22(12-10-21)16(13-19)15-7-5-4-6-8-15/h4-8,16H,9-12,14H2,1-3H3,(H,20,23)/t16-/m1/s1.
What are the key properties of N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide?
N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 314.43 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(S)-cyano(phenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 97054745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).