(4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate

C28H27N3O5 — CID 10696266

IUPAC(4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C(C)=C/C(=O)N(CC(=O)OCC)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H27N3O5/c1-3-35-26(33)18-31(23-7-5-4-6-8-23)25(32)17-19(2)20-9-11-22(12-10-20)28(34)36-24-15-13-21(14-16-24)27(29)30/h4-17H,3,18H2,1-2H3,(H3,29,30)/b19-17+
InChIKeyJXQNJLWMIDMKKQ-HTXNQAPBSA-N
MW485.54 g/mol
LogP4.19
Rot. Bonds9

About (4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate

(4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate (PubChem CID 10696266) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate.

Molecular Properties

Compound Name(4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate
PubChem CID10696266
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name(4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C(C)=C/C(=O)N(CC(=O)OCC)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H27N3O5/c1-3-35-26(33)18-31(23-7-5-4-6-8-23)25(32)17-19(2)20-9-11-22(12-10-20)28(34)36-24-15-13-21(14-16-24)27(29)30/h4-17H,3,18H2,1-2H3,(H3,29,30)/b19-17+
InChIKeyJXQNJLWMIDMKKQ-HTXNQAPBSA-N
XLogP4.19
TPSA122.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.19
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate
CID 67766984
[4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate
CID 12050597
(4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate
CID 54408348
(2R)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]-2,3-diethylbutanedioic acid
CID 90943041
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216
ethyl 2-[N-[[2-(4-carbamimidoylbenzoyl)-4-methyl-1H-benzimidazol-5-yl]oxycarbonyl]anilino]acetate;hydrochloride
CID 70095041
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
5-[4-(4-carbamimidoylphenoxy)carbonylphenyl]penta-2,4-dienoic acid
CID 152782055
(4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride
CID 67640455
(4-carbamimidoylphenyl) 4-[(E)-3-[[(E)-4-ethoxy-4-oxobut-2-enyl]-prop-2-enylamino]-2-methyl-3-oxoprop-1-enyl]benzoate
CID 68561609
(2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid
CID 90748429
(4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 68561704

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate?
The IUPAC name of (4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate (CID 10696266) is (4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate.
What is the SMILES notation for (4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate?
The canonical SMILES for (4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C(C)=C/C(=O)N(CC(=O)OCC)c3ccccc3)cc2)cc1.
What is the InChIKey of (4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate?
The InChIKey is JXQNJLWMIDMKKQ-HTXNQAPBSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-3-35-26(33)18-31(23-7-5-4-6-8-23)25(32)17-19(2)20-9-11-22(12-10-20)28(34)36-24-15-13-21(14-16-24)27(29)30/h4-17H,3,18H2,1-2H3,(H3,29,30)/b19-17+.
What are the key properties of (4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate?
(4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate has a molecular weight of 485.54 g/mol, XLogP of 4.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate is sourced from PubChem (CID 10696266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).