2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one

C16H21N3O3 — CID 119578873

IUPAC2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCC1CN(C(=O)CN2C(=O)C(C)Oc3ccccc32)CCN1
InChIInChI=1S/C16H21N3O3/c1-11-9-18(8-7-17-11)15(20)10-19-13-5-3-4-6-14(13)22-12(2)16(19)21/h3-6,11-12,17H,7-10H2,1-2H3
InChIKeyGOYHCNIXIGEQDU-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.62
Rot. Bonds2

About 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one

2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 119578873) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID119578873
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCC1CN(C(=O)CN2C(=O)C(C)Oc3ccccc32)CCN1
InChIInChI=1S/C16H21N3O3/c1-11-9-18(8-7-17-11)15(20)10-19-13-5-3-4-6-14(13)22-12(2)16(19)21/h3-6,11-12,17H,7-10H2,1-2H3
InChIKeyGOYHCNIXIGEQDU-UHFFFAOYSA-N
XLogP0.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 18131937
(2R)-2-methyl-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1455491
(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1455485
4-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
CID 120656733
4-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 120656732
(2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 25346949
2-methyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one;hydrochloride
CID 119402579
2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid
CID 125153960
N,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide
CID 24598510
4-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 119637918
N,N-dimethyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051578
2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62038277

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one (CID 119578873) is 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one is CC1CN(C(=O)CN2C(=O)C(C)Oc3ccccc32)CCN1.
What is the InChIKey of 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is GOYHCNIXIGEQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11-9-18(8-7-17-11)15(20)10-19-13-5-3-4-6-14(13)22-12(2)16(19)21/h3-6,11-12,17H,7-10H2,1-2H3.
What are the key properties of 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 303.36 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 119578873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).