2-[4-[[3-[4-(N-ethyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid

C20H29N5O3 — CID 18407608

IUPAC2-[4-[[3-[4-(N-ethyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(/c1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3)C2)cc1)N(C)CC
InChIInChI=1S/C20H29N5O3/c1-3-23(2)20(21)16-6-4-15(5-7-16)18-12-17(28-22-18)13-24-8-10-25(11-9-24)14-19(26)27/h4-7,17,21H,3,8-14H2,1-2H3,(H,26,27)/b21-20-
InChIKeyROKRFHWOKPLLJK-MRCUWXFGSA-N
MW387.48 g/mol
LogP1.16
Rot. Bonds7

About 2-[4-[[3-[4-(N-ethyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid

2-[4-[[3-[4-(N-ethyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 18407608) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[4-[[3-[4-(N-ethyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-(N-ethyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID18407608
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name2-[4-[[3-[4-(N-ethyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(/c1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3)C2)cc1)N(C)CC
InChIInChI=1S/C20H29N5O3/c1-3-23(2)20(21)16-6-4-15(5-7-16)18-12-17(28-22-18)13-24-8-10-25(11-9-24)14-19(26)27/h4-7,17,21H,3,8-14H2,1-2H3,(H,26,27)/b21-20-
InChIKeyROKRFHWOKPLLJK-MRCUWXFGSA-N
XLogP1.16
TPSA92.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.16
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-(N-ethyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-(N-ethyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (CID 18407608) is 2-[4-[[3-[4-(N-ethyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-(N-ethyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-(N-ethyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is [H]/N=C(/c1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3)C2)cc1)N(C)CC.
What is the InChIKey of 2-[4-[[3-[4-(N-ethyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is ROKRFHWOKPLLJK-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-3-23(2)20(21)16-6-4-15(5-7-16)18-12-17(28-22-18)13-24-8-10-25(11-9-24)14-19(26)27/h4-7,17,21H,3,8-14H2,1-2H3,(H,26,27)/b21-20-.
What are the key properties of 2-[4-[[3-[4-(N-ethyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[3-[4-(N-ethyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 387.48 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-(N-ethyl-N-methylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 18407608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).