4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one

C24H28ClN3O3 — CID 4992824

IUPAC4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(C)cc2N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)C1=O
InChIInChI=1S/C24H28ClN3O3/c1-4-21-24(30)28(20-13-16(2)5-8-22(20)31-21)15-23(29)27-11-9-26(10-12-27)19-14-18(25)7-6-17(19)3/h5-8,13-14,21H,4,9-12,15H2,1-3H3
InChIKeyJNUHJRKIOKTZCN-UHFFFAOYSA-N
MW441.96 g/mol
LogP3.81
Rot. Bonds4

About 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one

4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one (PubChem CID 4992824) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
PubChem CID4992824
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(C)cc2N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)C1=O
InChIInChI=1S/C24H28ClN3O3/c1-4-21-24(30)28(20-13-16(2)5-8-22(20)31-21)15-23(29)27-11-9-26(10-12-27)19-14-18(25)7-6-17(19)3/h5-8,13-14,21H,4,9-12,15H2,1-3H3
InChIKeyJNUHJRKIOKTZCN-UHFFFAOYSA-N
XLogP3.81
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-2-ethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1,4-benzoxazin-3-one
CID 3526127
4-[2-(azepan-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 122176492
5-[4-[2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperazin-1-yl]-1,3,6-trimethylpyrimidine-2,4-dione
CID 92746843
(2S)-4-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one
CID 6964987
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
ethyl 1-[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-3-carboxylate
CID 3237915
4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23410599
2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 3314566
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
CID 5055436
4-[2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53012363
N-benzyl-2-(6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3267583
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-pyrrolidin-1-ylethanone
CID 71173381

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one (CID 4992824) is 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one is CCC1Oc2ccc(C)cc2N(CC(=O)N2CCN(c3cc(Cl)ccc3C)CC2)C1=O.
What is the InChIKey of 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one?
The InChIKey is JNUHJRKIOKTZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-4-21-24(30)28(20-13-16(2)5-8-22(20)31-21)15-23(29)27-11-9-26(10-12-27)19-14-18(25)7-6-17(19)3/h5-8,13-14,21H,4,9-12,15H2,1-3H3.
What are the key properties of 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one?
4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one has a molecular weight of 441.96 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-2-ethyl-6-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 4992824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).