(4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate

C27H25N3O5 — CID 67766984

IUPAC(4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=C(C)C(=O)N(C(=O)OCC)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H25N3O5/c1-3-34-27(33)30(22-7-5-4-6-8-22)25(31)18(2)17-19-9-11-21(12-10-19)26(32)35-23-15-13-20(14-16-23)24(28)29/h4-17H,3H2,1-2H3,(H3,28,29)
InChIKeyKLFNJOICMSPRCL-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.78
Rot. Bonds7

About (4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate

(4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate (PubChem CID 67766984) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is (4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Name(4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate
PubChem CID67766984
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name(4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=C(C)C(=O)N(C(=O)OCC)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H25N3O5/c1-3-34-27(33)30(22-7-5-4-6-8-22)25(31)18(2)17-19-9-11-21(12-10-19)26(32)35-23-15-13-20(14-16-23)24(28)29/h4-17H,3H2,1-2H3,(H3,28,29)
InChIKeyKLFNJOICMSPRCL-UHFFFAOYSA-N
XLogP4.78
TPSA122.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.78
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-[(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate
CID 54408348
(2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid
CID 90748429
(4-carbamimidoylphenyl) 4-[(E)-3-[[(E)-4-ethoxy-4-oxobut-2-enyl]-prop-2-enylamino]-2-methyl-3-oxoprop-1-enyl]benzoate
CID 68561609
(2R)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]-2,3-diethylbutanedioic acid
CID 90943041
[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]oxycarbonyl-(4-ethoxy-4-oxobut-2-ynyl)carbamic acid
CID 57279023
(2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid
CID 87498555
(4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate
CID 10696266
(4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride
CID 67640455
(2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid
CID 68564013
(2S)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(4-ethoxy-4-oxobut-2-enyl)amino]-2,3-diethylbutanedioic acid
CID 91380171
(4S)-4-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-5-ethoxy-5-oxopentanoic acid
CID 68561704
diethyl 2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]amino]-2-prop-2-enylpropanedioate
CID 70015601

Frequently Asked Questions

What is the IUPAC name of (4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate?
The IUPAC name of (4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate (CID 67766984) is (4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for (4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for (4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=C(C)C(=O)N(C(=O)OCC)c3ccccc3)cc2)cc1.
What is the InChIKey of (4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate?
The InChIKey is KLFNJOICMSPRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-3-34-27(33)30(22-7-5-4-6-8-22)25(31)18(2)17-19-9-11-21(12-10-19)26(32)35-23-15-13-20(14-16-23)24(28)29/h4-17H,3H2,1-2H3,(H3,28,29).
What are the key properties of (4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate?
(4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate has a molecular weight of 471.51 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 67766984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).