N-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide

C16H19N3O3 — CID 167870787

IUPACN-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CC(=O)NCC2C)cc1
InChIInChI=1S/C16H19N3O3/c1-4-15(21)18(3)13-7-5-12(6-8-13)16(22)19-10-14(20)17-9-11(19)2/h4-8,11H,1,9-10H2,2-3H3,(H,17,20)
InChIKeyTZEFBTLRGIRJNM-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.80
Rot. Bonds3

About N-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide

N-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide (PubChem CID 167870787) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is N-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide
PubChem CID167870787
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC NameN-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CC(=O)NCC2C)cc1
InChIInChI=1S/C16H19N3O3/c1-4-15(21)18(3)13-7-5-12(6-8-13)16(22)19-10-14(20)17-9-11(19)2/h4-8,11H,1,9-10H2,2-3H3,(H,17,20)
InChIKeyTZEFBTLRGIRJNM-UHFFFAOYSA-N
XLogP0.80
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide (CID 167870787) is N-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide is C=CC(=O)N(C)c1ccc(C(=O)N2CC(=O)NCC2C)cc1.
What is the InChIKey of N-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide?
The InChIKey is TZEFBTLRGIRJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-4-15(21)18(3)13-7-5-12(6-8-13)16(22)19-10-14(20)17-9-11(19)2/h4-8,11H,1,9-10H2,2-3H3,(H,17,20).
What are the key properties of N-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide?
N-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide has a molecular weight of 301.35 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-(2-methyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 167870787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).