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

C23H33N5O3 — CID 70120912

IUPAC2-[4-[[3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
SMILES[H]/N=C(/c1ccc(C2=NOC(CC3CCN(CC(=O)O)CC3)C2)cc1)N1CCN(C)CC1
InChIInChI=1S/C23H33N5O3/c1-26-10-12-28(13-11-26)23(24)19-4-2-18(3-5-19)21-15-20(31-25-21)14-17-6-8-27(9-7-17)16-22(29)30/h2-5,17,20,24H,6-16H2,1H3,(H,29,30)/b24-23-
InChIKeyFBSWEERMCPTXEX-VHXPQNKSSA-N
MW427.55 g/mol
LogP1.94
Rot. Bonds6

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

2-[4-[[3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 70120912) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[4-[[3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
PubChem CID70120912
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name2-[4-[[3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
SMILES[H]/N=C(/c1ccc(C2=NOC(CC3CCN(CC(=O)O)CC3)C2)cc1)N1CCN(C)CC1
InChIInChI=1S/C23H33N5O3/c1-26-10-12-28(13-11-26)23(24)19-4-2-18(3-5-19)21-15-20(31-25-21)14-17-6-8-27(9-7-17)16-22(29)30/h2-5,17,20,24H,6-16H2,1H3,(H,29,30)/b24-23-
InChIKeyFBSWEERMCPTXEX-VHXPQNKSSA-N
XLogP1.94
TPSA92.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 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) is 2-[4-[[3-[4-(4-methylpiperazine-1-carboximidoyl)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-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is [H]/N=C(/c1ccc(C2=NOC(CC3CCN(CC(=O)O)CC3)C2)cc1)N1CCN(C)CC1.
What is the InChIKey of 2-[4-[[3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is FBSWEERMCPTXEX-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-26-10-12-28(13-11-26)23(24)19-4-2-18(3-5-19)21-15-20(31-25-21)14-17-6-8-27(9-7-17)16-22(29)30/h2-5,17,20,24H,6-16H2,1H3,(H,29,30)/b24-23-.
What are the key properties of 2-[4-[[3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
2-[4-[[3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 427.55 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 70120912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).