3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide

C23H27ClN4O3 — CID 66716841

IUPAC3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide
SMILESCCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)c(Cl)c1
InChIInChI=1S/C23H27ClN4O3/c1-3-25-23(30)17-5-6-20(18(24)13-17)28-10-8-27(9-11-28)14-16-4-7-21-19(12-16)26-22(29)15(2)31-21/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyXHOOZNDNKCPJEE-UHFFFAOYSA-N
MW442.95 g/mol
LogP3.13
Rot. Bonds5

About 3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide

3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide (PubChem CID 66716841) has the molecular formula C23H27ClN4O3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide
PubChem CID66716841
Molecular FormulaC23H27ClN4O3
Molecular Weight442.95 g/mol
Exact Mass442.18
IUPAC Name3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide
SMILESCCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)c(Cl)c1
InChIInChI=1S/C23H27ClN4O3/c1-3-25-23(30)17-5-6-20(18(24)13-17)28-10-8-27(9-11-28)14-16-4-7-21-19(12-16)26-22(29)15(2)31-21/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyXHOOZNDNKCPJEE-UHFFFAOYSA-N
XLogP3.13
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide?
The IUPAC name of 3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide (CID 66716841) is 3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for 3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide?
The canonical SMILES for 3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide is CCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C(C)O4)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide?
The InChIKey is XHOOZNDNKCPJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3/c1-3-25-23(30)17-5-6-20(18(24)13-17)28-10-8-27(9-11-28)14-16-4-7-21-19(12-16)26-22(29)15(2)31-21/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,25,30)(H,26,29).
What are the key properties of 3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide?
3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide has a molecular weight of 442.95 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-4-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 66716841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).