acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide

C23H28N4O5 — CID 11305250

IUPACacetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2Cc3cccc(C)c3C2=O)cc1
InChIInChI=1S/C21H24N4O3.C2H4O2/c1-3-28-21(25-12-16-6-4-5-13(2)17(16)20(25)27)19(26)24-11-14-7-9-15(10-8-14)18(22)23;1-2(3)4/h4-10,21H,3,11-12H2,1-2H3,(H3,22,23)(H,24,26);1H3,(H,3,4)
InChIKeyHEOLTRSLQRIVRT-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.00
Rot. Bonds7

About acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide

acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide (PubChem CID 11305250) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide.

Molecular Properties

Compound Nameacetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide
PubChem CID11305250
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Nameacetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2Cc3cccc(C)c3C2=O)cc1
InChIInChI=1S/C21H24N4O3.C2H4O2/c1-3-28-21(25-12-16-6-4-5-13(2)17(16)20(25)27)19(26)24-11-14-7-9-15(10-8-14)18(22)23;1-2(3)4/h4-10,21H,3,11-12H2,1-2H3,(H3,22,23)(H,24,26);1H3,(H,3,4)
InChIKeyHEOLTRSLQRIVRT-UHFFFAOYSA-N
XLogP2.00
TPSA145.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide
CID 11282109
N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
CID 11419248
acetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide
CID 22064645
acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide
CID 11237829
acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide
CID 11227239
acetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide
CID 11410651
acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide
CID 11201101
N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-[3-(4-methoxyphenyl)pyrazol-1-yl]acetamide
CID 11430688
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxyphenyl)acetamide;hydrochloride
CID 69289199
N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide
CID 11227454
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
CID 69288877

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide?
The IUPAC name of acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide (CID 11305250) is acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide.
What is the SMILES notation for acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide?
The canonical SMILES for acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide is CC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2Cc3cccc(C)c3C2=O)cc1.
What is the InChIKey of acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide?
The InChIKey is HEOLTRSLQRIVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3.C2H4O2/c1-3-28-21(25-12-16-6-4-5-13(2)17(16)20(25)27)19(26)24-11-14-7-9-15(10-8-14)18(22)23;1-2(3)4/h4-10,21H,3,11-12H2,1-2H3,(H3,22,23)(H,24,26);1H3,(H,3,4).
What are the key properties of acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide?
acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide has a molecular weight of 440.50 g/mol, XLogP of 2.00, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide is sourced from PubChem (CID 11305250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).