3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one

C22H29N3O5+2 — CID 9324223

IUPAC3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(C[NH+]2CC[NH+](Cn3c(=O)oc4ccccc43)CC2)c(OC)c1OC
InChIInChI=1S/C22H27N3O5/c1-27-19-9-8-16(20(28-2)21(19)29-3)14-23-10-12-24(13-11-23)15-25-17-6-4-5-7-18(17)30-22(25)26/h4-9H,10-15H2,1-3H3/p+2
InChIKeyPXZATIWRVQPBJV-UHFFFAOYSA-P
MW415.49 g/mol
LogP-0.44
Rot. Bonds7

About 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one

3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 9324223) has the molecular formula C22H29N3O5+2 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID9324223
Molecular FormulaC22H29N3O5+2
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(C[NH+]2CC[NH+](Cn3c(=O)oc4ccccc43)CC2)c(OC)c1OC
InChIInChI=1S/C22H27N3O5/c1-27-19-9-8-16(20(28-2)21(19)29-3)14-23-10-12-24(13-11-23)15-25-17-6-4-5-7-18(17)30-22(25)26/h4-9H,10-15H2,1-3H3/p+2
InChIKeyPXZATIWRVQPBJV-UHFFFAOYSA-P
XLogP-0.44
TPSA71.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(2-chlorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755120
(3aS,7aS)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9324238
3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2,3-benzotriazin-4-one
CID 9324255
1-[(2-ethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127804
1-[(2-nitrophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7334360
1-(2-methylphenyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983019
1-propan-2-yl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4745568
4-[(2,3,4-trimethoxyphenyl)methyl]thiomorpholin-4-ium
CID 6939451
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetate
CID 9127700
2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4755372
1-methyl-3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]imidazole-2-thione
CID 9324213
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127720

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one (CID 9324223) is 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one is COc1ccc(C[NH+]2CC[NH+](Cn3c(=O)oc4ccccc43)CC2)c(OC)c1OC.
What is the InChIKey of 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is PXZATIWRVQPBJV-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H27N3O5/c1-27-19-9-8-16(20(28-2)21(19)29-3)14-23-10-12-24(13-11-23)15-25-17-6-4-5-7-18(17)30-22(25)26/h4-9H,10-15H2,1-3H3/p+2.
What are the key properties of 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one?
3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 415.49 g/mol, XLogP of -0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 9324223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).