ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,5-difluorophenyl)methyl]amino]-2-oxoacetate

C29H30F2N4O5 — CID 57395044

IUPACethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,5-difluorophenyl)methyl]amino]-2-oxoacetate
SMILES[H]/N=C(\N)c1ccc(OCC2(C)CN(C)c3ccc(N(Cc4cc(F)cc(F)c4)C(=O)C(=O)OCC)cc3O2)cc1
InChIInChI=1S/C29H30F2N4O5/c1-4-38-28(37)27(36)35(15-18-11-20(30)13-21(31)12-18)22-7-10-24-25(14-22)40-29(2,16-34(24)3)17-39-23-8-5-19(6-9-23)26(32)33/h5-14H,4,15-17H2,1-3H3,(H3,32,33)
InChIKeyXWODTYJWLAAROK-UHFFFAOYSA-N
MW552.58 g/mol
LogP4.01
Rot. Bonds8

About ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,5-difluorophenyl)methyl]amino]-2-oxoacetate

ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,5-difluorophenyl)methyl]amino]-2-oxoacetate (PubChem CID 57395044) has the molecular formula C29H30F2N4O5 and a molecular weight of 552.58 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,5-difluorophenyl)methyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,5-difluorophenyl)methyl]amino]-2-oxoacetate
PubChem CID57395044
Molecular FormulaC29H30F2N4O5
Molecular Weight552.58 g/mol
Exact Mass552.22
IUPAC Nameethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,5-difluorophenyl)methyl]amino]-2-oxoacetate
SMILES[H]/N=C(\N)c1ccc(OCC2(C)CN(C)c3ccc(N(Cc4cc(F)cc(F)c4)C(=O)C(=O)OCC)cc3O2)cc1
InChIInChI=1S/C29H30F2N4O5/c1-4-38-28(37)27(36)35(15-18-11-20(30)13-21(31)12-18)22-7-10-24-25(14-22)40-29(2,16-34(24)3)17-39-23-8-5-19(6-9-23)26(32)33/h5-14H,4,15-17H2,1-3H3,(H3,32,33)
InChIKeyXWODTYJWLAAROK-UHFFFAOYSA-N
XLogP4.01
TPSA118.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-6-yl]-[(3-fluorophenyl)methyl]amino]-2-oxoacetate
CID 56683905
2-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-2-oxoacetic acid
CID 25107635
4-[benzyl-[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]amino]-4-oxobutanoic acid
CID 25107636
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
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
2-(N-benzyl-4-carbamimidoylanilino)-2-(2,6-diethoxy-4-pyridinyl)acetamide;hydrochloride
CID 142634632
ethyl 4-[benzyl-[1-[3-(4-carbamimidoylphenyl)propanoyl]-3,4-dihydro-2H-quinolin-6-yl]amino]-4-oxobutanoate;hydrochloride
CID 18367191
4-butoxybenzenecarboximidamide
CID 3015454
4-[[4-(dimethylamino)phenyl]methoxy]benzenecarboximidamide;hydrochloride
CID 82240770
3-[[(3,5-difluorophenyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 105403802
acetic acid;ethyl 2-[[7-[(4-carbamimidoylbenzoyl)amino]-2,4-dimethyl-3-oxo-1,4-benzoxazine-2-carbonyl]amino]acetate
CID 11295454

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,5-difluorophenyl)methyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,5-difluorophenyl)methyl]amino]-2-oxoacetate (CID 57395044) is ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,5-difluorophenyl)methyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,5-difluorophenyl)methyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,5-difluorophenyl)methyl]amino]-2-oxoacetate is [H]/N=C(\N)c1ccc(OCC2(C)CN(C)c3ccc(N(Cc4cc(F)cc(F)c4)C(=O)C(=O)OCC)cc3O2)cc1.
What is the InChIKey of ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,5-difluorophenyl)methyl]amino]-2-oxoacetate?
The InChIKey is XWODTYJWLAAROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4O5/c1-4-38-28(37)27(36)35(15-18-11-20(30)13-21(31)12-18)22-7-10-24-25(14-22)40-29(2,16-34(24)3)17-39-23-8-5-19(6-9-23)26(32)33/h5-14H,4,15-17H2,1-3H3,(H3,32,33).
What are the key properties of ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,5-difluorophenyl)methyl]amino]-2-oxoacetate?
ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,5-difluorophenyl)methyl]amino]-2-oxoacetate has a molecular weight of 552.58 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3H-1,4-benzoxazin-7-yl]-[(3,5-difluorophenyl)methyl]amino]-2-oxoacetate is sourced from PubChem (CID 57395044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).