ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate

C29H28N4O4 — CID 23296403

IUPACethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(OCc2cc(C)c3ccc(N(CC(=O)OCC)C(=O)c4ccccc4)cc3n2)cc1
InChIInChI=1S/C29H28N4O4/c1-3-36-27(34)17-33(29(35)21-7-5-4-6-8-21)23-11-14-25-19(2)15-22(32-26(25)16-23)18-37-24-12-9-20(10-13-24)28(30)31/h4-16H,3,17-18H2,1-2H3,(H3,30,31)
InChIKeyGUFOSAFAGVPOIA-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.62
Rot. Bonds9

About ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate

ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate (PubChem CID 23296403) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate
PubChem CID23296403
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Nameethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(OCc2cc(C)c3ccc(N(CC(=O)OCC)C(=O)c4ccccc4)cc3n2)cc1
InChIInChI=1S/C29H28N4O4/c1-3-36-27(34)17-33(29(35)21-7-5-4-6-8-21)23-11-14-25-19(2)15-22(32-26(25)16-23)18-37-24-12-9-20(10-13-24)28(30)31/h4-16H,3,17-18H2,1-2H3,(H3,30,31)
InChIKeyGUFOSAFAGVPOIA-UHFFFAOYSA-N
XLogP4.62
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.62
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'}

Analyze ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate 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

ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-4-methylquinolin-7-yl]-quinolin-8-ylsulfonylamino]acetate
CID 23296492
ethyl 2-[[3-[2-(4-carbamimidoylphenyl)acetyl]-1-methylindol-6-yl]-(pyridine-3-carbonyl)amino]acetate;hydrochloride
CID 70066051
ethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate
CID 10392075
ethyl 2-[6-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]-2-[(4-carbamimidoylphenoxy)methyl]benzimidazol-1-yl]acetate
CID 23296586
ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenyl)methylsulfanyl]-4-methyl-1H-benzimidazol-5-yl]amino]acetate
CID 70077385
(4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate
CID 10696266
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]acetate;hydrochloride
CID 18412300
ethyl 2-[[3-[3-(4-carbamimidoylphenyl)propanoyl]-2-methyl-1H-indol-6-yl]-(quinoline-8-carbonyl)amino]acetate
CID 70062871
ethyl 4-(4-carbamimidoylphenoxy)butanoate
CID 23371394
ethyl 2-[4-methoxy-N-(pyridine-3-carbonyl)anilino]acetate
CID 20871823
ethyl 2-[5-[benzenesulfonyl-(2-ethoxy-2-oxoethyl)amino]-2-[(4-carbamimidoylphenyl)methyl]benzimidazol-1-yl]acetate;hydrochloride
CID 23302431
ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride
CID 18412430

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate?
The IUPAC name of ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate (CID 23296403) is ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate?
The canonical SMILES for ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate is [H]/N=C(\N)c1ccc(OCc2cc(C)c3ccc(N(CC(=O)OCC)C(=O)c4ccccc4)cc3n2)cc1.
What is the InChIKey of ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate?
The InChIKey is GUFOSAFAGVPOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-3-36-27(34)17-33(29(35)21-7-5-4-6-8-21)23-11-14-25-19(2)15-22(32-26(25)16-23)18-37-24-12-9-20(10-13-24)28(30)31/h4-16H,3,17-18H2,1-2H3,(H3,30,31).
What are the key properties of ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate?
ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate has a molecular weight of 496.57 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate is sourced from PubChem (CID 23296403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).