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

C25H37N5O3 — CID 70119530

IUPAC2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
SMILESCCCN1CCN(N=Cc2ccc(C3=NOC(CC4CCN(CC(=O)O)CC4)C3)cc2)CC1
InChIInChI=1S/C25H37N5O3/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/h3-6,18,20,23H,2,7-17,19H2,1H3,(H,31,32)
InChIKeyGWOKQFASLJRIFF-UHFFFAOYSA-N
MW455.60 g/mol
LogP2.73
Rot. Bonds9

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

2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 70119530) has the molecular formula C25H37N5O3 and a molecular weight of 455.60 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
PubChem CID70119530
Molecular FormulaC25H37N5O3
Molecular Weight455.60 g/mol
Exact Mass455.29
IUPAC Name2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
SMILESCCCN1CCN(N=Cc2ccc(C3=NOC(CC4CCN(CC(=O)O)CC4)C3)cc2)CC1
InChIInChI=1S/C25H37N5O3/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/h3-6,18,20,23H,2,7-17,19H2,1H3,(H,31,32)
InChIKeyGWOKQFASLJRIFF-UHFFFAOYSA-N
XLogP2.73
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 52.73
H-Bond Donors ≤ 51
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
3-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]propanoic acid
CID 70118323
2-[4-[[3-[4-(N'-butylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
CID 18407634
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-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
CID 18407612
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-(carboxymethoxy)-4-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
CID 70118322
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-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid
CID 70118588
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-[(naphthalen-1-ylmethylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
CID 70119930
2-[4-[[3-(4-ethanimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1,4-diazepan-1-yl]acetic acid
CID 20694627

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 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) is 2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is CCCN1CCN(N=Cc2ccc(C3=NOC(CC4CCN(CC(=O)O)CC4)C3)cc2)CC1.
What is the InChIKey of 2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is GWOKQFASLJRIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3/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/h3-6,18,20,23H,2,7-17,19H2,1H3,(H,31,32).
What are the key properties of 2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
2-[4-[[3-[4-[(4-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 455.60 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 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]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 70119530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).