(2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one

C23H28N3O5+ — CID 9474930

IUPAC(2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(C[NH+]2CCN(C(=O)C[C@H]3Oc4ccccc4NC3=O)CC2)cc1OC
InChIInChI=1S/C23H27N3O5/c1-29-19-8-7-16(13-20(19)30-2)15-25-9-11-26(12-10-25)22(27)14-21-23(28)24-17-5-3-4-6-18(17)31-21/h3-8,13,21H,9-12,14-15H2,1-2H3,(H,24,28)/p+1/t21-/m1/s1
InChIKeyNFCQRMOYLXYCGG-OAQYLSRUSA-O
MW426.49 g/mol
LogP0.72
Rot. Bonds6

About (2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one

(2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 9474930) has the molecular formula C23H28N3O5+ and a molecular weight of 426.49 g/mol. Its IUPAC name is (2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
PubChem CID9474930
Molecular FormulaC23H28N3O5+
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name(2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
SMILESCOc1ccc(C[NH+]2CCN(C(=O)C[C@H]3Oc4ccccc4NC3=O)CC2)cc1OC
InChIInChI=1S/C23H27N3O5/c1-29-19-8-7-16(13-20(19)30-2)15-25-9-11-26(12-10-25)22(27)14-21-23(28)24-17-5-3-4-6-18(17)31-21/h3-8,13,21H,9-12,14-15H2,1-2H3,(H,24,28)/p+1/t21-/m1/s1
InChIKeyNFCQRMOYLXYCGG-OAQYLSRUSA-O
XLogP0.72
TPSA81.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 9183407
(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 51409579
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8700810
methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate
CID 9272612
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
(2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 9181848
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8871473
(3-chlorophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4748242
(2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid
CID 122114993
N-(4-methylpiperazin-1-yl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205856
N-(4-methylpiperazin-1-yl)-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205859
(2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 92612754

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one (CID 9474930) is (2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one is COc1ccc(C[NH+]2CCN(C(=O)C[C@H]3Oc4ccccc4NC3=O)CC2)cc1OC.
What is the InChIKey of (2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NFCQRMOYLXYCGG-OAQYLSRUSA-O. The full InChI is InChI=1S/C23H27N3O5/c1-29-19-8-7-16(13-20(19)30-2)15-25-9-11-26(12-10-25)22(27)14-21-23(28)24-17-5-3-4-6-18(17)31-21/h3-8,13,21H,9-12,14-15H2,1-2H3,(H,24,28)/p+1/t21-/m1/s1.
What are the key properties of (2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
(2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 426.49 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 9474930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).