2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid

C23H35N5O3 — CID 70120914

IUPAC2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
SMILESCN1CCN(N=Cc2ccc(C3CC(CC4CCN(CC(=O)O)CC4)ON3)cc2)CC1
InChIInChI=1S/C23H35N5O3/c1-26-10-12-28(13-11-26)24-16-19-2-4-20(5-3-19)22-15-21(31-25-22)14-18-6-8-27(9-7-18)17-23(29)30/h2-5,16,18,21-22,25H,6-15,17H2,1H3,(H,29,30)
InChIKeyCMXBJXBKRNJIMU-UHFFFAOYSA-N
MW429.57 g/mol
LogP1.79
Rot. Bonds7

About 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid

2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 70120914) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
PubChem CID70120914
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Name2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
SMILESCN1CCN(N=Cc2ccc(C3CC(CC4CCN(CC(=O)O)CC4)ON3)cc2)CC1
InChIInChI=1S/C23H35N5O3/c1-26-10-12-28(13-11-26)24-16-19-2-4-20(5-3-19)22-15-21(31-25-22)14-18-6-8-27(9-7-18)17-23(29)30/h2-5,16,18,21-22,25H,6-15,17H2,1H3,(H,29,30)
InChIKeyCMXBJXBKRNJIMU-UHFFFAOYSA-N
XLogP1.79
TPSA80.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
CID 70119528
2-[4-[[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
CID 70119283
2-[4-[[3-[4-[(propyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
CID 90907597
2-[1-[[3-[4-[(2,6-dimethylmorpholin-4-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-4-yl]acetic acid
CID 70156678
2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
CID 70119530
2-[4-[[3-[4-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 70121105
2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid
CID 70118701
2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid
CID 91231168
2-[4-[[3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
CID 70120912
2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid
CID 91296900
2-[6-[[4-[(4-methylpiperazin-1-yl)iminomethyl]benzoyl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]acetic acid
CID 70090907
2-[4-[[3-[4-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
CID 90883817

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid (CID 70120914) is 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid is CN1CCN(N=Cc2ccc(C3CC(CC4CCN(CC(=O)O)CC4)ON3)cc2)CC1.
What is the InChIKey of 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is CMXBJXBKRNJIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-26-10-12-28(13-11-26)24-16-19-2-4-20(5-3-19)22-15-21(31-25-22)14-18-6-8-27(9-7-18)17-23(29)30/h2-5,16,18,21-22,25H,6-15,17H2,1H3,(H,29,30).
What are the key properties of 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid?
2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 429.57 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 70120914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).