4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide

C24H30N4O3 — CID 66716751

IUPAC4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIInChI=1S/C24H30N4O3/c1-16(2)25-24(30)19-5-7-20(8-6-19)28-12-10-27(11-13-28)15-18-4-9-22-21(14-18)26-23(29)17(3)31-22/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyUXKMCVJLPPUHED-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.87
Rot. Bonds5

About 4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide

4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide (PubChem CID 66716751) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
PubChem CID66716751
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1
InChIInChI=1S/C24H30N4O3/c1-16(2)25-24(30)19-5-7-20(8-6-19)28-12-10-27(11-13-28)15-18-4-9-22-21(14-18)26-23(29)17(3)31-22/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyUXKMCVJLPPUHED-UHFFFAOYSA-N
XLogP2.87
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide (CID 66716751) is 4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)cc1.
What is the InChIKey of 4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide?
The InChIKey is UXKMCVJLPPUHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-16(2)25-24(30)19-5-7-20(8-6-19)28-12-10-27(11-13-28)15-18-4-9-22-21(14-18)26-23(29)17(3)31-22/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,25,30)(H,26,29).
What are the key properties of 4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide?
4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide has a molecular weight of 422.53 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 66716751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).