2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid

C19H27N5O3 — CID 18407597

IUPAC2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CN3CC(C)N(CC(=O)O)C(C)C3)C2)cc1
InChIInChI=1S/C19H27N5O3/c1-12-8-23(9-13(2)24(12)11-18(25)26)10-16-7-17(22-27-16)14-3-5-15(6-4-14)19(20)21/h3-6,12-13,16H,7-11H2,1-2H3,(H3,20,21)(H,25,26)
InChIKeyPUGSHZRXWAMITC-UHFFFAOYSA-N
MW373.46 g/mol
LogP0.94
Rot. Bonds6

About 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid

2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid (PubChem CID 18407597) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid
PubChem CID18407597
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C2=NOC(CN3CC(C)N(CC(=O)O)C(C)C3)C2)cc1
InChIInChI=1S/C19H27N5O3/c1-12-8-23(9-13(2)24(12)11-18(25)26)10-16-7-17(22-27-16)14-3-5-15(6-4-14)19(20)21/h3-6,12-13,16H,7-11H2,1-2H3,(H3,20,21)(H,25,26)
InChIKeyPUGSHZRXWAMITC-UHFFFAOYSA-N
XLogP0.94
TPSA115.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid (CID 18407597) is 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(C2=NOC(CN3CC(C)N(CC(=O)O)C(C)C3)C2)cc1.
What is the InChIKey of 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid?
The InChIKey is PUGSHZRXWAMITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-12-8-23(9-13(2)24(12)11-18(25)26)10-16-7-17(22-27-16)14-3-5-15(6-4-14)19(20)21/h3-6,12-13,16H,7-11H2,1-2H3,(H3,20,21)(H,25,26).
What are the key properties of 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid?
2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid has a molecular weight of 373.46 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,6-dimethylpiperazin-1-yl]acetic acid is sourced from PubChem (CID 18407597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).