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

C25H39N5O3 — CID 70119528

IUPAC2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
SMILESCCCN1CCN(N=Cc2ccc(C3CC(CC4CCN(CC(=O)O)CC4)ON3)cc2)CC1
InChIInChI=1S/C25H39N5O3/c1-2-9-28-12-14-30(15-13-28)26-18-21-3-5-22(6-4-21)24-17-23(33-27-24)16-20-7-10-29(11-8-20)19-25(31)32/h3-6,18,20,23-24,27H,2,7-17,19H2,1H3,(H,31,32)
InChIKeyISBNDSHDUZGMGC-UHFFFAOYSA-N
MW457.62 g/mol
LogP2.57
Rot. Bonds9

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

2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 70119528) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
PubChem CID70119528
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC Name2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
SMILESCCCN1CCN(N=Cc2ccc(C3CC(CC4CCN(CC(=O)O)CC4)ON3)cc2)CC1
InChIInChI=1S/C25H39N5O3/c1-2-9-28-12-14-30(15-13-28)26-18-21-3-5-22(6-4-21)24-17-23(33-27-24)16-20-7-10-29(11-8-20)19-25(31)32/h3-6,18,20,23-24,27H,2,7-17,19H2,1H3,(H,31,32)
InChIKeyISBNDSHDUZGMGC-UHFFFAOYSA-N
XLogP2.57
TPSA80.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 52.57
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-methylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid
CID 70120914
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-[(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-[(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-[(2-pyridin-2-ylethylhydrazinylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 70121105
2-[4-[[3-[4-[(butyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid
CID 91296900
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-[(2-phenylethyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]acetic acid
CID 90883817
3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid
CID 70118323
1-propyl-4-[(1-propylpiperidin-4-yl)methyl]piperidine
CID 172611487
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid (CID 70119528) is 2-[4-[[3-[4-[(4-propylpiperazin-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-propylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid is CCCN1CCN(N=Cc2ccc(C3CC(CC4CCN(CC(=O)O)CC4)ON3)cc2)CC1.
What is the InChIKey of 2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is ISBNDSHDUZGMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-2-9-28-12-14-30(15-13-28)26-18-21-3-5-22(6-4-21)24-17-23(33-27-24)16-20-7-10-29(11-8-20)19-25(31)32/h3-6,18,20,23-24,27H,2,7-17,19H2,1H3,(H,31,32).
What are the key properties of 2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid?
2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 457.62 g/mol, XLogP of 2.57, 9 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-propylpiperazin-1-yl)iminomethyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 70119528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).