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

C21H31N5O3 — CID 18407550

IUPAC2-[4-[[3-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESCC(C)C/N=C(\N)c1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C21H31N5O3/c1-15(2)12-23-21(22)17-5-3-16(4-6-17)19-11-18(29-24-19)13-25-7-9-26(10-8-25)14-20(27)28/h3-6,15,18H,7-14H2,1-2H3,(H2,22,23)(H,27,28)
InChIKeyJWQAGPHDHPSPPL-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.24
Rot. Bonds8

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

2-[4-[[3-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 18407550) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[4-[[3-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID18407550
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name2-[4-[[3-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESCC(C)C/N=C(\N)c1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3)C2)cc1
InChIInChI=1S/C21H31N5O3/c1-15(2)12-23-21(22)17-5-3-16(4-6-17)19-11-18(29-24-19)13-25-7-9-26(10-8-25)14-20(27)28/h3-6,15,18H,7-14H2,1-2H3,(H2,22,23)(H,27,28)
InChIKeyJWQAGPHDHPSPPL-UHFFFAOYSA-N
XLogP1.24
TPSA103.75 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 ≤ 51.24
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'-(2-methylpropyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (CID 18407550) is 2-[4-[[3-[4-[N'-(2-methylpropyl)carbamimidoyl]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'-(2-methylpropyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is CC(C)C/N=C(\N)c1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3)C2)cc1.
What is the InChIKey of 2-[4-[[3-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is JWQAGPHDHPSPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-15(2)12-23-21(22)17-5-3-16(4-6-17)19-11-18(29-24-19)13-25-7-9-26(10-8-25)14-20(27)28/h3-6,15,18H,7-14H2,1-2H3,(H2,22,23)(H,27,28).
What are the key properties of 2-[4-[[3-[4-[N'-(2-methylpropyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[3-[4-[N'-(2-methylpropyl)carbamimidoyl]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 1.24, 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'-(2-methylpropyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 18407550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).