2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-yl]acetic acid

C22H24N4O4 — CID 67764547

IUPAC2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(COc2ccc(Cc3c(CC)o/c(=N\[H])n3CC(=O)O)cc2)cc1
InChIInChI=1S/C22H24N4O4/c1-2-19-18(26(12-20(27)28)22(25)30-19)11-14-5-9-17(10-6-14)29-13-15-3-7-16(8-4-15)21(23)24/h3-10,25H,2,11-13H2,1H3,(H3,23,24)(H,27,28)/b25-22-
InChIKeyUBLNPCCYKHDUPJ-LVWGJNHUSA-N
MW408.46 g/mol
LogP2.66
Rot. Bonds9

About 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-yl]acetic acid

2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-yl]acetic acid (PubChem CID 67764547) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-yl]acetic acid
PubChem CID67764547
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(COc2ccc(Cc3c(CC)o/c(=N\[H])n3CC(=O)O)cc2)cc1
InChIInChI=1S/C22H24N4O4/c1-2-19-18(26(12-20(27)28)22(25)30-19)11-14-5-9-17(10-6-14)29-13-15-3-7-16(8-4-15)21(23)24/h3-10,25H,2,11-13H2,1H3,(H3,23,24)(H,27,28)/b25-22-
InChIKeyUBLNPCCYKHDUPJ-LVWGJNHUSA-N
XLogP2.66
TPSA138.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.66
H-Bond Donors ≤ 54
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-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-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

Related Compounds

4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-2-oxo-1,3-oxazolidin-3-yl]acetic acid
CID 91452655
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoic acid
CID 161142921
4-[[4-(dimethylamino)phenyl]methoxy]benzenecarboximidamide;hydrochloride
CID 82240770
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
3,5-bis[(4-carbamimidoylphenoxy)methyl]benzenecarboximidamide
CID 139902633
acetic acid;4-[(4-methoxyphenyl)methoxymethyl]benzenecarboximidamide
CID 75537360
ethyl 2-[7-[(4-carbamimidoylphenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 10808900
4-[[3-butyl-5-[(4-carbamimidoylphenyl)methoxy]phenoxy]methyl]benzenecarboximidamide;methane
CID 160987111
propan-2-yl 3,5-bis[(4-carbamimidoylphenoxy)methyl]benzoate
CID 162165833
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
4-butoxybenzenecarboximidamide
CID 3015454

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-yl]acetic acid?
The IUPAC name of 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-yl]acetic acid (CID 67764547) is 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-yl]acetic acid is [H]/N=C(\N)c1ccc(COc2ccc(Cc3c(CC)o/c(=N\[H])n3CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-yl]acetic acid?
The InChIKey is UBLNPCCYKHDUPJ-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-2-19-18(26(12-20(27)28)22(25)30-19)11-14-5-9-17(10-6-14)29-13-15-3-7-16(8-4-15)21(23)24/h3-10,25H,2,11-13H2,1H3,(H3,23,24)(H,27,28)/b25-22-.
What are the key properties of 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-yl]acetic acid?
2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-yl]acetic acid has a molecular weight of 408.46 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-carbamimidoylphenyl)methoxy]phenyl]methyl]-5-ethyl-2-imino-1,3-oxazol-3-yl]acetic acid is sourced from PubChem (CID 67764547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).