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

C21H31N5O3 — CID 18407560

IUPAC2-[4-[[3-[4-(N,N-diethylcarbamimidoyl)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(CC)CC
InChIInChI=1S/C21H31N5O3/c1-3-26(4-2)21(22)17-7-5-16(6-8-17)19-13-18(29-23-19)14-24-9-11-25(12-10-24)15-20(27)28/h5-8,18,22H,3-4,9-15H2,1-2H3,(H,27,28)/b22-21-
InChIKeyKESNRCLKUKXYTE-DQRAZIAOSA-N
MW401.51 g/mol
LogP1.55
Rot. Bonds8

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

2-[4-[[3-[4-(N,N-diethylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 18407560) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[4-[[3-[4-(N,N-diethylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-(N,N-diethylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID18407560
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name2-[4-[[3-[4-(N,N-diethylcarbamimidoyl)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(CC)CC
InChIInChI=1S/C21H31N5O3/c1-3-26(4-2)21(22)17-7-5-16(6-8-17)19-13-18(29-23-19)14-24-9-11-25(12-10-24)15-20(27)28/h5-8,18,22H,3-4,9-15H2,1-2H3,(H,27,28)/b22-21-
InChIKeyKESNRCLKUKXYTE-DQRAZIAOSA-N
XLogP1.55
TPSA92.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.55
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,N-diethylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-(N,N-diethylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (CID 18407560) is 2-[4-[[3-[4-(N,N-diethylcarbamimidoyl)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,N-diethylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-(N,N-diethylcarbamimidoyl)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(CC)CC.
What is the InChIKey of 2-[4-[[3-[4-(N,N-diethylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is KESNRCLKUKXYTE-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-3-26(4-2)21(22)17-7-5-16(6-8-17)19-13-18(29-23-19)14-24-9-11-25(12-10-24)15-20(27)28/h5-8,18,22H,3-4,9-15H2,1-2H3,(H,27,28)/b22-21-.
What are the key properties of 2-[4-[[3-[4-(N,N-diethylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[3-[4-(N,N-diethylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 401.51 g/mol, XLogP of 1.55, 8 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,N-diethylcarbamimidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 18407560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).