2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid

C27H28N4O5 — CID 25107635

IUPAC2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid
SMILES[H]/N=C(\N)c1ccc(OCC2(C)CN(C)c3ccc(N(Cc4ccccc4)C(=O)C(=O)O)cc3O2)cc1
InChIInChI=1S/C27H28N4O5/c1-27(17-35-21-11-8-19(9-12-21)24(28)29)16-30(2)22-13-10-20(14-23(22)36-27)31(25(32)26(33)34)15-18-6-4-3-5-7-18/h3-14H,15-17H2,1-2H3,(H3,28,29)(H,33,34)
InChIKeyTVTJPMOFUPMWSY-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.25
Rot. Bonds7

About 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid

2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid (PubChem CID 25107635) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid
PubChem CID25107635
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid
SMILES[H]/N=C(\N)c1ccc(OCC2(C)CN(C)c3ccc(N(Cc4ccccc4)C(=O)C(=O)O)cc3O2)cc1
InChIInChI=1S/C27H28N4O5/c1-27(17-35-21-11-8-19(9-12-21)24(28)29)16-30(2)22-13-10-20(14-23(22)36-27)31(25(32)26(33)34)15-18-6-4-3-5-7-18/h3-14H,15-17H2,1-2H3,(H3,28,29)(H,33,34)
InChIKeyTVTJPMOFUPMWSY-UHFFFAOYSA-N
XLogP3.25
TPSA129.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetate
CID 25107571
4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 25107636
ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,5-difluorophenyl)methyl]amino]-2-oxoacetate
CID 57395044
ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-6-yl]-[(3-fluorophenyl)methyl]amino]-2-oxoacetate
CID 56683905
ethyl 2-[benzyl-[(2R)-2-[(4-carbamimidoylphenoxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]amino]-2-oxoacetate;2,2,2-trifluoroacetic acid
CID 71654374
2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride
CID 142634632
4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide
CID 127042273
4-[benzyl(methyl)amino]benzenecarboximidamide;hydrochloride
CID 82240686
ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride
CID 18367191
N-benzyl-2-(3-carbamimidoylcarbazol-9-yl)-N-phenylacetamide
CID 142911045
methyl (3S,5S)-5-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139800613
N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide
CID 10121698

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid (CID 25107635) is 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid is [H]/N=C(\N)c1ccc(OCC2(C)CN(C)c3ccc(N(Cc4ccccc4)C(=O)C(=O)O)cc3O2)cc1.
What is the InChIKey of 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid?
The InChIKey is TVTJPMOFUPMWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-27(17-35-21-11-8-19(9-12-21)24(28)29)16-30(2)22-13-10-20(14-23(22)36-27)31(25(32)26(33)34)15-18-6-4-3-5-7-18/h3-14H,15-17H2,1-2H3,(H3,28,29)(H,33,34).
What are the key properties of 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid?
2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid has a molecular weight of 488.54 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 25107635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).