N-[(4-cyanophenyl)methyl]-N-methyl-5-oxopiperazine-2-carboxamide

C14H16N4O2 — CID 107435093

IUPACN-[(4-cyanophenyl)methyl]-N-methyl-5-oxopiperazine-2-carboxamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)C1CNC(=O)CN1
InChIInChI=1S/C14H16N4O2/c1-18(9-11-4-2-10(6-15)3-5-11)14(20)12-7-17-13(19)8-16-12/h2-5,12,16H,7-9H2,1H3,(H,17,19)
InChIKeyXFMNRALCQMKQTP-UHFFFAOYSA-N
MW272.31 g/mol
LogP-0.40
Rot. Bonds3

About N-[(4-cyanophenyl)methyl]-N-methyl-5-oxopiperazine-2-carboxamide

N-[(4-cyanophenyl)methyl]-N-methyl-5-oxopiperazine-2-carboxamide (PubChem CID 107435093) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-methyl-5-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-methyl-5-oxopiperazine-2-carboxamide
PubChem CID107435093
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC NameN-[(4-cyanophenyl)methyl]-N-methyl-5-oxopiperazine-2-carboxamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)C1CNC(=O)CN1
InChIInChI=1S/C14H16N4O2/c1-18(9-11-4-2-10(6-15)3-5-11)14(20)12-7-17-13(19)8-16-12/h2-5,12,16H,7-9H2,1H3,(H,17,19)
InChIKeyXFMNRALCQMKQTP-UHFFFAOYSA-N
XLogP-0.40
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-cyanophenyl)-N-methyl-5-oxopiperazine-2-carboxamide
CID 107436389
N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 54871079
N-ethyl-N-methyl-5-oxopiperazine-2-carboxamide
CID 107433774
N-methyl-5-oxo-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
CID 107433918
N-methyl-5-oxo-N-(2-phenylethyl)piperazine-2-carboxamide
CID 107435243
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxopiperazine-2-carboxamide
CID 107436592
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-oxopiperazine-2-carboxamide
CID 107436138
N-[(2-cyanophenyl)methyl]-N-ethyl-5-oxopiperazine-2-carboxamide
CID 107435356
cis-(1S,3R)-N-[(4-cyanophenyl)methyl]-N,3-dimethyl-4-oxocyclohexane-1-carboxamide
CID 97249814
N-(5-cyano-2-methylphenyl)-5-oxopiperazine-2-carboxamide
CID 107436239
(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid
CID 54875290
N-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)piperazine-2-carboxamide
CID 107436470

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-5-oxopiperazine-2-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-methyl-5-oxopiperazine-2-carboxamide (CID 107435093) is N-[(4-cyanophenyl)methyl]-N-methyl-5-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-methyl-5-oxopiperazine-2-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-methyl-5-oxopiperazine-2-carboxamide is CN(Cc1ccc(C#N)cc1)C(=O)C1CNC(=O)CN1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-methyl-5-oxopiperazine-2-carboxamide?
The InChIKey is XFMNRALCQMKQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-18(9-11-4-2-10(6-15)3-5-11)14(20)12-7-17-13(19)8-16-12/h2-5,12,16H,7-9H2,1H3,(H,17,19).
What are the key properties of N-[(4-cyanophenyl)methyl]-N-methyl-5-oxopiperazine-2-carboxamide?
N-[(4-cyanophenyl)methyl]-N-methyl-5-oxopiperazine-2-carboxamide has a molecular weight of 272.31 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-methyl-5-oxopiperazine-2-carboxamide is sourced from PubChem (CID 107435093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).